Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:56: 7 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./BaHCl.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 27 8 1480 1097 174 Max 35 28 9 1485 1116 181 Sum 1229 1005 293 53349 39855 6331 bravais-lattice index = 14 lattice parameter (alat) = 8.3299 a.u. unit-cell volume = 944.3496 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.329912 celldm(2)= 1.000000 celldm(3)= 1.633848 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.633848 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.612052 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Cl 7.00 35.45300 Cl( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 321 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0031153 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0031153 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0031153 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0031153 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0031153 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0031153 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0031153 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0031153 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0031153 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0031153 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0031153 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0031153 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0031153 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0031153 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0031153 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0031153 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0031153 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031153 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0031153 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0031153 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0031153 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0031153 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0031153 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0031153 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0031153 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0031153 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0031153 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0031153 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0031153 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0031153 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0031153 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0031153 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0031153 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0031153 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0031153 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031153 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031153 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0031153 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0031153 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0031153 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0031153 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0031153 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0031153 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0031153 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0031153 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0031153 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0031153 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0031153 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0031153 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0031153 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0031153 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0031153 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0031153 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0031153 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0031153 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0031153 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0031153 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0031153 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0031153 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0031153 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031153 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0031153 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0031153 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0031153 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0031153 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0031153 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0031153 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0031153 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0031153 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0031153 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0031153 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0031153 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031153 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031153 k( 76) = ( 0.4901961 0.4901961 -0.0000000), wk = 0.0031153 k( 77) = ( 0.4803922 0.4803922 -0.0000000), wk = 0.0031153 k( 78) = ( 0.4705882 0.4705882 -0.0000000), wk = 0.0031153 k( 79) = ( 0.4607843 0.4607843 -0.0000000), wk = 0.0031153 k( 80) = ( 0.4509804 0.4509804 -0.0000000), wk = 0.0031153 k( 81) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0031153 k( 82) = ( 0.4313726 0.4313725 -0.0000000), wk = 0.0031153 k( 83) = ( 0.4215686 0.4215686 -0.0000000), wk = 0.0031153 k( 84) = ( 0.4117647 0.4117647 -0.0000000), wk = 0.0031153 k( 85) = ( 0.4019608 0.4019608 -0.0000000), wk = 0.0031153 k( 86) = ( 0.3921569 0.3921569 -0.0000000), wk = 0.0031153 k( 87) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0031153 k( 88) = ( 0.3725490 0.3725490 -0.0000000), wk = 0.0031153 k( 89) = ( 0.3627451 0.3627451 -0.0000000), wk = 0.0031153 k( 90) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0031153 k( 91) = ( 0.3431373 0.3431372 -0.0000000), wk = 0.0031153 k( 92) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031153 k( 93) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0031153 k( 94) = ( 0.3137255 0.3137255 -0.0000000), wk = 0.0031153 k( 95) = ( 0.3039216 0.3039216 -0.0000000), wk = 0.0031153 k( 96) = ( 0.2941177 0.2941176 -0.0000000), wk = 0.0031153 k( 97) = ( 0.2843137 0.2843137 -0.0000000), wk = 0.0031153 k( 98) = ( 0.2745098 0.2745098 -0.0000000), wk = 0.0031153 k( 99) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0031153 k( 100) = ( 0.2549020 0.2549020 -0.0000000), wk = 0.0031153 k( 101) = ( 0.2450980 0.2450980 -0.0000000), wk = 0.0031153 k( 102) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0031153 k( 103) = ( 0.2254902 0.2254902 -0.0000000), wk = 0.0031153 k( 104) = ( 0.2156863 0.2156863 -0.0000000), wk = 0.0031153 k( 105) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0031153 k( 106) = ( 0.1960784 0.1960784 -0.0000000), wk = 0.0031153 k( 107) = ( 0.1862745 0.1862745 -0.0000000), wk = 0.0031153 k( 108) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0031153 k( 109) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031153 k( 110) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0031153 k( 111) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0031153 k( 112) = ( 0.1372549 0.1372549 -0.0000000), wk = 0.0031153 k( 113) = ( 0.1274510 0.1274510 -0.0000000), wk = 0.0031153 k( 114) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0031153 k( 115) = ( 0.1078431 0.1078431 -0.0000000), wk = 0.0031153 k( 116) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0031153 k( 117) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0031153 k( 118) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0031153 k( 119) = ( 0.0686275 0.0686275 -0.0000000), wk = 0.0031153 k( 120) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0031153 k( 121) = ( 0.0490196 0.0490196 -0.0000000), wk = 0.0031153 k( 122) = ( 0.0392157 0.0392157 -0.0000000), wk = 0.0031153 k( 123) = ( 0.0294118 0.0294118 -0.0000000), wk = 0.0031153 k( 124) = ( 0.0196078 0.0196078 -0.0000000), wk = 0.0031153 k( 125) = ( 0.0098039 0.0098039 -0.0000000), wk = 0.0031153 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 128) = ( 0.0000000 0.0000000 0.0139103), wk = 0.0031153 k( 129) = ( 0.0000000 0.0000000 0.0278206), wk = 0.0031153 k( 130) = ( 0.0000000 0.0000000 0.0417308), wk = 0.0031153 k( 131) = ( 0.0000000 0.0000000 0.0556411), wk = 0.0031153 k( 132) = ( 0.0000000 0.0000000 0.0695514), wk = 0.0031153 k( 133) = ( 0.0000000 0.0000000 0.0834617), wk = 0.0031153 k( 134) = ( 0.0000000 0.0000000 0.0973719), wk = 0.0031153 k( 135) = ( 0.0000000 0.0000000 0.1112822), wk = 0.0031153 k( 136) = ( 0.0000000 0.0000000 0.1251925), wk = 0.0031153 k( 137) = ( 0.0000000 0.0000000 0.1391028), wk = 0.0031153 k( 138) = ( 0.0000000 0.0000000 0.1530131), wk = 0.0031153 k( 139) = ( 0.0000000 0.0000000 0.1669233), wk = 0.0031153 k( 140) = ( 0.0000000 0.0000000 0.1808336), wk = 0.0031153 k( 141) = ( 0.0000000 0.0000000 0.1947439), wk = 0.0031153 k( 142) = ( 0.0000000 0.0000000 0.2086542), wk = 0.0031153 k( 143) = ( 0.0000000 0.0000000 0.2225644), wk = 0.0031153 k( 144) = ( 0.0000000 0.0000000 0.2364747), wk = 0.0031153 k( 145) = ( 0.0000000 0.0000000 0.2503850), wk = 0.0031153 k( 146) = ( 0.0000000 0.0000000 0.2642953), wk = 0.0031153 k( 147) = ( 0.0000000 0.0000000 0.2782055), wk = 0.0031153 k( 148) = ( 0.0000000 0.0000000 0.2921158), wk = 0.0031153 k( 149) = ( 0.0000000 0.0000000 0.3060261), wk = 0.0031153 k( 150) = ( 0.0000000 0.0000000 0.3060261), wk = 0.0031153 k( 151) = ( 0.0000000 0.0138889 0.3060261), wk = 0.0031153 k( 152) = ( 0.0000000 0.0277778 0.3060261), wk = 0.0031153 k( 153) = ( 0.0000000 0.0416667 0.3060261), wk = 0.0031153 k( 154) = ( 0.0000000 0.0555556 0.3060261), wk = 0.0031153 k( 155) = ( 0.0000000 0.0694444 0.3060261), wk = 0.0031153 k( 156) = ( 0.0000000 0.0833333 0.3060261), wk = 0.0031153 k( 157) = ( 0.0000000 0.0972222 0.3060261), wk = 0.0031153 k( 158) = ( 0.0000000 0.1111111 0.3060261), wk = 0.0031153 k( 159) = ( 0.0000000 0.1250000 0.3060261), wk = 0.0031153 k( 160) = ( 0.0000000 0.1388889 0.3060261), wk = 0.0031153 k( 161) = ( 0.0000000 0.1527778 0.3060261), wk = 0.0031153 k( 162) = ( 0.0000000 0.1666667 0.3060261), wk = 0.0031153 k( 163) = ( 0.0000000 0.1805556 0.3060261), wk = 0.0031153 k( 164) = ( 0.0000000 0.1944444 0.3060261), wk = 0.0031153 k( 165) = ( 0.0000000 0.2083333 0.3060261), wk = 0.0031153 k( 166) = ( 0.0000000 0.2222222 0.3060261), wk = 0.0031153 k( 167) = ( 0.0000000 0.2361111 0.3060261), wk = 0.0031153 k( 168) = ( 0.0000000 0.2500000 0.3060261), wk = 0.0031153 k( 169) = ( 0.0000000 0.2638889 0.3060261), wk = 0.0031153 k( 170) = ( 0.0000000 0.2777778 0.3060261), wk = 0.0031153 k( 171) = ( 0.0000000 0.2916667 0.3060261), wk = 0.0031153 k( 172) = ( 0.0000000 0.3055556 0.3060261), wk = 0.0031153 k( 173) = ( 0.0000000 0.3194444 0.3060261), wk = 0.0031153 k( 174) = ( 0.0000000 0.3333333 0.3060261), wk = 0.0031153 k( 175) = ( 0.0000000 0.3472222 0.3060261), wk = 0.0031153 k( 176) = ( 0.0000000 0.3611111 0.3060261), wk = 0.0031153 k( 177) = ( 0.0000000 0.3750000 0.3060261), wk = 0.0031153 k( 178) = ( 0.0000000 0.3888889 0.3060261), wk = 0.0031153 k( 179) = ( 0.0000000 0.4027778 0.3060261), wk = 0.0031153 k( 180) = ( 0.0000000 0.4166667 0.3060261), wk = 0.0031153 k( 181) = ( 0.0000000 0.4305556 0.3060261), wk = 0.0031153 k( 182) = ( 0.0000000 0.4444444 0.3060261), wk = 0.0031153 k( 183) = ( 0.0000000 0.4583333 0.3060261), wk = 0.0031153 k( 184) = ( 0.0000000 0.4722222 0.3060261), wk = 0.0031153 k( 185) = ( 0.0000000 0.4861111 0.3060261), wk = 0.0031153 k( 186) = ( 0.0000000 0.5000000 0.3060261), wk = 0.0031153 k( 187) = ( 0.0000000 0.5000000 0.3060261), wk = 0.0031153 k( 188) = ( 0.0138889 0.5000000 0.3060261), wk = 0.0031153 k( 189) = ( 0.0277778 0.5000000 0.3060261), wk = 0.0031153 k( 190) = ( 0.0416667 0.5000000 0.3060261), wk = 0.0031153 k( 191) = ( 0.0555556 0.5000000 0.3060261), wk = 0.0031153 k( 192) = ( 0.0694444 0.5000000 0.3060261), wk = 0.0031153 k( 193) = ( 0.0833333 0.5000000 0.3060261), wk = 0.0031153 k( 194) = ( 0.0972222 0.5000000 0.3060261), wk = 0.0031153 k( 195) = ( 0.1111111 0.5000000 0.3060261), wk = 0.0031153 k( 196) = ( 0.1250000 0.5000000 0.3060261), wk = 0.0031153 k( 197) = ( 0.1388889 0.5000000 0.3060261), wk = 0.0031153 k( 198) = ( 0.1527778 0.5000000 0.3060261), wk = 0.0031153 k( 199) = ( 0.1666667 0.5000000 0.3060261), wk = 0.0031153 k( 200) = ( 0.1805556 0.5000000 0.3060261), wk = 0.0031153 k( 201) = ( 0.1944444 0.5000000 0.3060261), wk = 0.0031153 k( 202) = ( 0.2083333 0.5000000 0.3060261), wk = 0.0031153 k( 203) = ( 0.2222222 0.5000000 0.3060261), wk = 0.0031153 k( 204) = ( 0.2361111 0.5000000 0.3060261), wk = 0.0031153 k( 205) = ( 0.2500000 0.5000000 0.3060261), wk = 0.0031153 k( 206) = ( 0.2638889 0.5000000 0.3060261), wk = 0.0031153 k( 207) = ( 0.2777778 0.5000000 0.3060261), wk = 0.0031153 k( 208) = ( 0.2916667 0.5000000 0.3060261), wk = 0.0031153 k( 209) = ( 0.3055556 0.5000000 0.3060261), wk = 0.0031153 k( 210) = ( 0.3194444 0.5000000 0.3060261), wk = 0.0031153 k( 211) = ( 0.3333333 0.5000000 0.3060261), wk = 0.0031153 k( 212) = ( 0.3472222 0.5000000 0.3060261), wk = 0.0031153 k( 213) = ( 0.3611111 0.5000000 0.3060261), wk = 0.0031153 k( 214) = ( 0.3750000 0.5000000 0.3060261), wk = 0.0031153 k( 215) = ( 0.3888889 0.5000000 0.3060261), wk = 0.0031153 k( 216) = ( 0.4027778 0.5000000 0.3060261), wk = 0.0031153 k( 217) = ( 0.4166667 0.5000000 0.3060261), wk = 0.0031153 k( 218) = ( 0.4305556 0.5000000 0.3060261), wk = 0.0031153 k( 219) = ( 0.4444444 0.5000000 0.3060261), wk = 0.0031153 k( 220) = ( 0.4583333 0.5000000 0.3060261), wk = 0.0031153 k( 221) = ( 0.4722222 0.5000000 0.3060261), wk = 0.0031153 k( 222) = ( 0.4861111 0.5000000 0.3060261), wk = 0.0031153 k( 223) = ( 0.5000000 0.5000000 0.3060261), wk = 0.0031153 k( 224) = ( 0.5000000 0.5000000 0.3060261), wk = 0.0031153 k( 225) = ( 0.4901961 0.4901961 0.3060261), wk = 0.0031153 k( 226) = ( 0.4803922 0.4803922 0.3060261), wk = 0.0031153 k( 227) = ( 0.4705882 0.4705882 0.3060261), wk = 0.0031153 k( 228) = ( 0.4607843 0.4607843 0.3060261), wk = 0.0031153 k( 229) = ( 0.4509804 0.4509804 0.3060261), wk = 0.0031153 k( 230) = ( 0.4411765 0.4411765 0.3060261), wk = 0.0031153 k( 231) = ( 0.4313726 0.4313725 0.3060261), wk = 0.0031153 k( 232) = ( 0.4215686 0.4215686 0.3060261), wk = 0.0031153 k( 233) = ( 0.4117647 0.4117647 0.3060261), wk = 0.0031153 k( 234) = ( 0.4019608 0.4019608 0.3060261), wk = 0.0031153 k( 235) = ( 0.3921569 0.3921569 0.3060261), wk = 0.0031153 k( 236) = ( 0.3823529 0.3823529 0.3060261), wk = 0.0031153 k( 237) = ( 0.3725490 0.3725490 0.3060261), wk = 0.0031153 k( 238) = ( 0.3627451 0.3627451 0.3060261), wk = 0.0031153 k( 239) = ( 0.3529412 0.3529412 0.3060261), wk = 0.0031153 k( 240) = ( 0.3431373 0.3431372 0.3060261), wk = 0.0031153 k( 241) = ( 0.3333333 0.3333333 0.3060261), wk = 0.0031153 k( 242) = ( 0.3235294 0.3235294 0.3060261), wk = 0.0031153 k( 243) = ( 0.3137255 0.3137255 0.3060261), wk = 0.0031153 k( 244) = ( 0.3039216 0.3039216 0.3060261), wk = 0.0031153 k( 245) = ( 0.2941177 0.2941176 0.3060261), wk = 0.0031153 k( 246) = ( 0.2843137 0.2843137 0.3060261), wk = 0.0031153 k( 247) = ( 0.2745098 0.2745098 0.3060261), wk = 0.0031153 k( 248) = ( 0.2647059 0.2647059 0.3060261), wk = 0.0031153 k( 249) = ( 0.2549020 0.2549020 0.3060261), wk = 0.0031153 k( 250) = ( 0.2450980 0.2450980 0.3060261), wk = 0.0031153 k( 251) = ( 0.2352941 0.2352941 0.3060261), wk = 0.0031153 k( 252) = ( 0.2254902 0.2254902 0.3060261), wk = 0.0031153 k( 253) = ( 0.2156863 0.2156863 0.3060261), wk = 0.0031153 k( 254) = ( 0.2058823 0.2058823 0.3060261), wk = 0.0031153 k( 255) = ( 0.1960784 0.1960784 0.3060261), wk = 0.0031153 k( 256) = ( 0.1862745 0.1862745 0.3060261), wk = 0.0031153 k( 257) = ( 0.1764706 0.1764706 0.3060261), wk = 0.0031153 k( 258) = ( 0.1666667 0.1666667 0.3060261), wk = 0.0031153 k( 259) = ( 0.1568627 0.1568627 0.3060261), wk = 0.0031153 k( 260) = ( 0.1470588 0.1470588 0.3060261), wk = 0.0031153 k( 261) = ( 0.1372549 0.1372549 0.3060261), wk = 0.0031153 k( 262) = ( 0.1274510 0.1274510 0.3060261), wk = 0.0031153 k( 263) = ( 0.1176471 0.1176471 0.3060261), wk = 0.0031153 k( 264) = ( 0.1078431 0.1078431 0.3060261), wk = 0.0031153 k( 265) = ( 0.0980392 0.0980392 0.3060261), wk = 0.0031153 k( 266) = ( 0.0882353 0.0882353 0.3060261), wk = 0.0031153 k( 267) = ( 0.0784314 0.0784314 0.3060261), wk = 0.0031153 k( 268) = ( 0.0686275 0.0686275 0.3060261), wk = 0.0031153 k( 269) = ( 0.0588235 0.0588235 0.3060261), wk = 0.0031153 k( 270) = ( 0.0490196 0.0490196 0.3060261), wk = 0.0031153 k( 271) = ( 0.0392157 0.0392157 0.3060261), wk = 0.0031153 k( 272) = ( 0.0294118 0.0294118 0.3060261), wk = 0.0031153 k( 273) = ( 0.0196078 0.0196078 0.3060261), wk = 0.0031153 k( 274) = ( 0.0098039 0.0098039 0.3060261), wk = 0.0031153 k( 275) = ( 0.0000000 0.0000000 0.3060261), wk = 0.0031153 k( 276) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031153 k( 277) = ( 0.0000000 0.5000000 0.0139103), wk = 0.0031153 k( 278) = ( 0.0000000 0.5000000 0.0278206), wk = 0.0031153 k( 279) = ( 0.0000000 0.5000000 0.0417308), wk = 0.0031153 k( 280) = ( 0.0000000 0.5000000 0.0556411), wk = 0.0031153 k( 281) = ( 0.0000000 0.5000000 0.0695514), wk = 0.0031153 k( 282) = ( 0.0000000 0.5000000 0.0834617), wk = 0.0031153 k( 283) = ( 0.0000000 0.5000000 0.0973719), wk = 0.0031153 k( 284) = ( 0.0000000 0.5000000 0.1112822), wk = 0.0031153 k( 285) = ( 0.0000000 0.5000000 0.1251925), wk = 0.0031153 k( 286) = ( 0.0000000 0.5000000 0.1391028), wk = 0.0031153 k( 287) = ( 0.0000000 0.5000000 0.1530131), wk = 0.0031153 k( 288) = ( 0.0000000 0.5000000 0.1669233), wk = 0.0031153 k( 289) = ( 0.0000000 0.5000000 0.1808336), wk = 0.0031153 k( 290) = ( 0.0000000 0.5000000 0.1947439), wk = 0.0031153 k( 291) = ( 0.0000000 0.5000000 0.2086542), wk = 0.0031153 k( 292) = ( 0.0000000 0.5000000 0.2225644), wk = 0.0031153 k( 293) = ( 0.0000000 0.5000000 0.2364747), wk = 0.0031153 k( 294) = ( 0.0000000 0.5000000 0.2503850), wk = 0.0031153 k( 295) = ( 0.0000000 0.5000000 0.2642953), wk = 0.0031153 k( 296) = ( 0.0000000 0.5000000 0.2782055), wk = 0.0031153 k( 297) = ( 0.0000000 0.5000000 0.2921158), wk = 0.0031153 k( 298) = ( 0.0000000 0.5000000 0.3060261), wk = 0.0031153 k( 299) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031153 k( 300) = ( 0.5000000 0.5000000 0.0139103), wk = 0.0031153 k( 301) = ( 0.5000000 0.5000000 0.0278206), wk = 0.0031153 k( 302) = ( 0.5000000 0.5000000 0.0417308), wk = 0.0031153 k( 303) = ( 0.5000000 0.5000000 0.0556411), wk = 0.0031153 k( 304) = ( 0.5000000 0.5000000 0.0695514), wk = 0.0031153 k( 305) = ( 0.5000000 0.5000000 0.0834617), wk = 0.0031153 k( 306) = ( 0.5000000 0.5000000 0.0973719), wk = 0.0031153 k( 307) = ( 0.5000000 0.5000000 0.1112822), wk = 0.0031153 k( 308) = ( 0.5000000 0.5000000 0.1251925), wk = 0.0031153 k( 309) = ( 0.5000000 0.5000000 0.1391028), wk = 0.0031153 k( 310) = ( 0.5000000 0.5000000 0.1530131), wk = 0.0031153 k( 311) = ( 0.5000000 0.5000000 0.1669233), wk = 0.0031153 k( 312) = ( 0.5000000 0.5000000 0.1808336), wk = 0.0031153 k( 313) = ( 0.5000000 0.5000000 0.1947439), wk = 0.0031153 k( 314) = ( 0.5000000 0.5000000 0.2086542), wk = 0.0031153 k( 315) = ( 0.5000000 0.5000000 0.2225644), wk = 0.0031153 k( 316) = ( 0.5000000 0.5000000 0.2364747), wk = 0.0031153 k( 317) = ( 0.5000000 0.5000000 0.2503850), wk = 0.0031153 k( 318) = ( 0.5000000 0.5000000 0.2642953), wk = 0.0031153 k( 319) = ( 0.5000000 0.5000000 0.2782055), wk = 0.0031153 k( 320) = ( 0.5000000 0.5000000 0.2921158), wk = 0.0031153 k( 321) = ( 0.5000000 0.5000000 0.3060261), wk = 0.0031153 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0031153 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0031153 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0031153 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0031153 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0031153 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0031153 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0031153 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0031153 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0031153 k( 11) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0031153 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0031153 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0031153 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0031153 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0031153 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0031153 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0031153 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0031153 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031153 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0031153 k( 21) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0031153 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0031153 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0031153 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0031153 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0031153 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0031153 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0031153 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0031153 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0031153 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0031153 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0031153 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0031153 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0031153 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0031153 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0031153 k( 36) = ( 0.0000000 0.4861111 0.0000000), wk = 0.0031153 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031153 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031153 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0031153 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0031153 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0031153 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0031153 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0031153 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0031153 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0031153 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0031153 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0031153 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0031153 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0031153 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0031153 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0031153 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0031153 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0031153 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0031153 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0031153 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0031153 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0031153 k( 58) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0031153 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0031153 k( 60) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0031153 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0031153 k( 62) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0031153 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0031153 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0031153 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0031153 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0031153 k( 67) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0031153 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0031153 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0031153 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0031153 k( 71) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0031153 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0031153 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0031153 k( 74) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031153 k( 75) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031153 k( 76) = ( 0.4901961 0.4901961 0.0000000), wk = 0.0031153 k( 77) = ( 0.4803922 0.4803922 0.0000000), wk = 0.0031153 k( 78) = ( 0.4705882 0.4705882 0.0000000), wk = 0.0031153 k( 79) = ( 0.4607843 0.4607843 -0.0000000), wk = 0.0031153 k( 80) = ( 0.4509804 0.4509804 -0.0000000), wk = 0.0031153 k( 81) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0031153 k( 82) = ( 0.4313726 0.4313726 0.0000000), wk = 0.0031153 k( 83) = ( 0.4215686 0.4215686 -0.0000000), wk = 0.0031153 k( 84) = ( 0.4117647 0.4117647 0.0000000), wk = 0.0031153 k( 85) = ( 0.4019608 0.4019608 -0.0000000), wk = 0.0031153 k( 86) = ( 0.3921569 0.3921569 -0.0000000), wk = 0.0031153 k( 87) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0031153 k( 88) = ( 0.3725490 0.3725490 -0.0000000), wk = 0.0031153 k( 89) = ( 0.3627451 0.3627451 -0.0000000), wk = 0.0031153 k( 90) = ( 0.3529412 0.3529412 0.0000000), wk = 0.0031153 k( 91) = ( 0.3431373 0.3431373 -0.0000000), wk = 0.0031153 k( 92) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031153 k( 93) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0031153 k( 94) = ( 0.3137255 0.3137255 -0.0000000), wk = 0.0031153 k( 95) = ( 0.3039216 0.3039216 0.0000000), wk = 0.0031153 k( 96) = ( 0.2941177 0.2941177 -0.0000000), wk = 0.0031153 k( 97) = ( 0.2843137 0.2843137 -0.0000000), wk = 0.0031153 k( 98) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0031153 k( 99) = ( 0.2647059 0.2647059 0.0000000), wk = 0.0031153 k( 100) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0031153 k( 101) = ( 0.2450980 0.2450980 0.0000000), wk = 0.0031153 k( 102) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0031153 k( 103) = ( 0.2254902 0.2254902 -0.0000000), wk = 0.0031153 k( 104) = ( 0.2156863 0.2156863 0.0000000), wk = 0.0031153 k( 105) = ( 0.2058823 0.2058823 0.0000000), wk = 0.0031153 k( 106) = ( 0.1960784 0.1960784 -0.0000000), wk = 0.0031153 k( 107) = ( 0.1862745 0.1862745 -0.0000000), wk = 0.0031153 k( 108) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0031153 k( 109) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0031153 k( 110) = ( 0.1568627 0.1568627 0.0000000), wk = 0.0031153 k( 111) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0031153 k( 112) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0031153 k( 113) = ( 0.1274510 0.1274510 0.0000000), wk = 0.0031153 k( 114) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0031153 k( 115) = ( 0.1078431 0.1078431 0.0000000), wk = 0.0031153 k( 116) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0031153 k( 117) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0031153 k( 118) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0031153 k( 119) = ( 0.0686275 0.0686275 0.0000000), wk = 0.0031153 k( 120) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0031153 k( 121) = ( 0.0490196 0.0490196 -0.0000000), wk = 0.0031153 k( 122) = ( 0.0392157 0.0392157 -0.0000000), wk = 0.0031153 k( 123) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0031153 k( 124) = ( 0.0196078 0.0196078 -0.0000000), wk = 0.0031153 k( 125) = ( 0.0098039 0.0098039 -0.0000000), wk = 0.0031153 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031153 k( 128) = ( 0.0000000 0.0000000 0.0227273), wk = 0.0031153 k( 129) = ( 0.0000000 0.0000000 0.0454546), wk = 0.0031153 k( 130) = ( 0.0000000 0.0000000 0.0681818), wk = 0.0031153 k( 131) = ( 0.0000000 0.0000000 0.0909091), wk = 0.0031153 k( 132) = ( 0.0000000 0.0000000 0.1136364), wk = 0.0031153 k( 133) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0031153 k( 134) = ( 0.0000000 0.0000000 0.1590909), wk = 0.0031153 k( 135) = ( 0.0000000 0.0000000 0.1818182), wk = 0.0031153 k( 136) = ( 0.0000000 0.0000000 0.2045454), wk = 0.0031153 k( 137) = ( 0.0000000 0.0000000 0.2272727), wk = 0.0031153 k( 138) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0031153 k( 139) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0031153 k( 140) = ( 0.0000000 0.0000000 0.2954545), wk = 0.0031153 k( 141) = ( 0.0000000 0.0000000 0.3181818), wk = 0.0031153 k( 142) = ( 0.0000000 0.0000000 0.3409091), wk = 0.0031153 k( 143) = ( 0.0000000 0.0000000 0.3636364), wk = 0.0031153 k( 144) = ( 0.0000000 0.0000000 0.3863636), wk = 0.0031153 k( 145) = ( 0.0000000 0.0000000 0.4090909), wk = 0.0031153 k( 146) = ( 0.0000000 0.0000000 0.4318182), wk = 0.0031153 k( 147) = ( 0.0000000 0.0000000 0.4545455), wk = 0.0031153 k( 148) = ( 0.0000000 0.0000000 0.4772727), wk = 0.0031153 k( 149) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 150) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 151) = ( 0.0000000 0.0138889 0.5000000), wk = 0.0031153 k( 152) = ( 0.0000000 0.0277778 0.5000000), wk = 0.0031153 k( 153) = ( 0.0000000 0.0416667 0.5000000), wk = 0.0031153 k( 154) = ( 0.0000000 0.0555556 0.5000000), wk = 0.0031153 k( 155) = ( 0.0000000 0.0694444 0.5000000), wk = 0.0031153 k( 156) = ( 0.0000000 0.0833333 0.5000000), wk = 0.0031153 k( 157) = ( 0.0000000 0.0972222 0.5000000), wk = 0.0031153 k( 158) = ( 0.0000000 0.1111111 0.5000000), wk = 0.0031153 k( 159) = ( 0.0000000 0.1250000 0.5000000), wk = 0.0031153 k( 160) = ( 0.0000000 0.1388889 0.5000000), wk = 0.0031153 k( 161) = ( 0.0000000 0.1527778 0.5000000), wk = 0.0031153 k( 162) = ( 0.0000000 0.1666667 0.5000000), wk = 0.0031153 k( 163) = ( 0.0000000 0.1805556 0.5000000), wk = 0.0031153 k( 164) = ( 0.0000000 0.1944444 0.5000000), wk = 0.0031153 k( 165) = ( 0.0000000 0.2083333 0.5000000), wk = 0.0031153 k( 166) = ( 0.0000000 0.2222222 0.5000000), wk = 0.0031153 k( 167) = ( 0.0000000 0.2361111 0.5000000), wk = 0.0031153 k( 168) = ( 0.0000000 0.2500000 0.5000000), wk = 0.0031153 k( 169) = ( 0.0000000 0.2638889 0.5000000), wk = 0.0031153 k( 170) = ( 0.0000000 0.2777778 0.5000000), wk = 0.0031153 k( 171) = ( 0.0000000 0.2916667 0.5000000), wk = 0.0031153 k( 172) = ( 0.0000000 0.3055556 0.5000000), wk = 0.0031153 k( 173) = ( 0.0000000 0.3194444 0.5000000), wk = 0.0031153 k( 174) = ( 0.0000000 0.3333333 0.5000000), wk = 0.0031153 k( 175) = ( 0.0000000 0.3472222 0.5000000), wk = 0.0031153 k( 176) = ( 0.0000000 0.3611111 0.5000000), wk = 0.0031153 k( 177) = ( 0.0000000 0.3750000 0.5000000), wk = 0.0031153 k( 178) = ( 0.0000000 0.3888889 0.5000000), wk = 0.0031153 k( 179) = ( 0.0000000 0.4027778 0.5000000), wk = 0.0031153 k( 180) = ( 0.0000000 0.4166667 0.5000000), wk = 0.0031153 k( 181) = ( 0.0000000 0.4305556 0.5000000), wk = 0.0031153 k( 182) = ( 0.0000000 0.4444444 0.5000000), wk = 0.0031153 k( 183) = ( 0.0000000 0.4583333 0.5000000), wk = 0.0031153 k( 184) = ( 0.0000000 0.4722222 0.5000000), wk = 0.0031153 k( 185) = ( 0.0000000 0.4861111 0.5000000), wk = 0.0031153 k( 186) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031153 k( 187) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031153 k( 188) = ( 0.0138889 0.5000000 0.5000000), wk = 0.0031153 k( 189) = ( 0.0277778 0.5000000 0.5000000), wk = 0.0031153 k( 190) = ( 0.0416667 0.5000000 0.5000000), wk = 0.0031153 k( 191) = ( 0.0555556 0.5000000 0.5000000), wk = 0.0031153 k( 192) = ( 0.0694444 0.5000000 0.5000000), wk = 0.0031153 k( 193) = ( 0.0833333 0.5000000 0.5000000), wk = 0.0031153 k( 194) = ( 0.0972222 0.5000000 0.5000000), wk = 0.0031153 k( 195) = ( 0.1111111 0.5000000 0.5000000), wk = 0.0031153 k( 196) = ( 0.1250000 0.5000000 0.5000000), wk = 0.0031153 k( 197) = ( 0.1388889 0.5000000 0.5000000), wk = 0.0031153 k( 198) = ( 0.1527778 0.5000000 0.5000000), wk = 0.0031153 k( 199) = ( 0.1666667 0.5000000 0.5000000), wk = 0.0031153 k( 200) = ( 0.1805556 0.5000000 0.5000000), wk = 0.0031153 k( 201) = ( 0.1944444 0.5000000 0.5000000), wk = 0.0031153 k( 202) = ( 0.2083333 0.5000000 0.5000000), wk = 0.0031153 k( 203) = ( 0.2222222 0.5000000 0.5000000), wk = 0.0031153 k( 204) = ( 0.2361111 0.5000000 0.5000000), wk = 0.0031153 k( 205) = ( 0.2500000 0.5000000 0.5000000), wk = 0.0031153 k( 206) = ( 0.2638889 0.5000000 0.5000000), wk = 0.0031153 k( 207) = ( 0.2777778 0.5000000 0.5000000), wk = 0.0031153 k( 208) = ( 0.2916667 0.5000000 0.5000000), wk = 0.0031153 k( 209) = ( 0.3055556 0.5000000 0.5000000), wk = 0.0031153 k( 210) = ( 0.3194444 0.5000000 0.5000000), wk = 0.0031153 k( 211) = ( 0.3333333 0.5000000 0.5000000), wk = 0.0031153 k( 212) = ( 0.3472222 0.5000000 0.5000000), wk = 0.0031153 k( 213) = ( 0.3611111 0.5000000 0.5000000), wk = 0.0031153 k( 214) = ( 0.3750000 0.5000000 0.5000000), wk = 0.0031153 k( 215) = ( 0.3888889 0.5000000 0.5000000), wk = 0.0031153 k( 216) = ( 0.4027778 0.5000000 0.5000000), wk = 0.0031153 k( 217) = ( 0.4166667 0.5000000 0.5000000), wk = 0.0031153 k( 218) = ( 0.4305556 0.5000000 0.5000000), wk = 0.0031153 k( 219) = ( 0.4444444 0.5000000 0.5000000), wk = 0.0031153 k( 220) = ( 0.4583333 0.5000000 0.5000000), wk = 0.0031153 k( 221) = ( 0.4722222 0.5000000 0.5000000), wk = 0.0031153 k( 222) = ( 0.4861111 0.5000000 0.5000000), wk = 0.0031153 k( 223) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031153 k( 224) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031153 k( 225) = ( 0.4901961 0.4901961 0.5000000), wk = 0.0031153 k( 226) = ( 0.4803922 0.4803922 0.5000000), wk = 0.0031153 k( 227) = ( 0.4705882 0.4705882 0.5000000), wk = 0.0031153 k( 228) = ( 0.4607843 0.4607843 0.5000000), wk = 0.0031153 k( 229) = ( 0.4509804 0.4509804 0.5000000), wk = 0.0031153 k( 230) = ( 0.4411765 0.4411765 0.5000000), wk = 0.0031153 k( 231) = ( 0.4313726 0.4313726 0.5000000), wk = 0.0031153 k( 232) = ( 0.4215686 0.4215686 0.5000000), wk = 0.0031153 k( 233) = ( 0.4117647 0.4117647 0.5000000), wk = 0.0031153 k( 234) = ( 0.4019608 0.4019608 0.5000000), wk = 0.0031153 k( 235) = ( 0.3921569 0.3921569 0.5000000), wk = 0.0031153 k( 236) = ( 0.3823529 0.3823529 0.5000000), wk = 0.0031153 k( 237) = ( 0.3725490 0.3725490 0.5000000), wk = 0.0031153 k( 238) = ( 0.3627451 0.3627451 0.5000000), wk = 0.0031153 k( 239) = ( 0.3529412 0.3529412 0.5000000), wk = 0.0031153 k( 240) = ( 0.3431373 0.3431373 0.5000000), wk = 0.0031153 k( 241) = ( 0.3333333 0.3333333 0.5000000), wk = 0.0031153 k( 242) = ( 0.3235294 0.3235294 0.5000000), wk = 0.0031153 k( 243) = ( 0.3137255 0.3137255 0.5000000), wk = 0.0031153 k( 244) = ( 0.3039216 0.3039216 0.5000000), wk = 0.0031153 k( 245) = ( 0.2941177 0.2941177 0.5000000), wk = 0.0031153 k( 246) = ( 0.2843137 0.2843137 0.5000000), wk = 0.0031153 k( 247) = ( 0.2745098 0.2745098 0.5000000), wk = 0.0031153 k( 248) = ( 0.2647059 0.2647059 0.5000000), wk = 0.0031153 k( 249) = ( 0.2549020 0.2549020 0.5000000), wk = 0.0031153 k( 250) = ( 0.2450980 0.2450980 0.5000000), wk = 0.0031153 k( 251) = ( 0.2352941 0.2352941 0.5000000), wk = 0.0031153 k( 252) = ( 0.2254902 0.2254902 0.5000000), wk = 0.0031153 k( 253) = ( 0.2156863 0.2156863 0.5000000), wk = 0.0031153 k( 254) = ( 0.2058823 0.2058823 0.5000000), wk = 0.0031153 k( 255) = ( 0.1960784 0.1960784 0.5000000), wk = 0.0031153 k( 256) = ( 0.1862745 0.1862745 0.5000000), wk = 0.0031153 k( 257) = ( 0.1764706 0.1764706 0.5000000), wk = 0.0031153 k( 258) = ( 0.1666667 0.1666667 0.5000000), wk = 0.0031153 k( 259) = ( 0.1568627 0.1568627 0.5000000), wk = 0.0031153 k( 260) = ( 0.1470588 0.1470588 0.5000000), wk = 0.0031153 k( 261) = ( 0.1372549 0.1372549 0.5000000), wk = 0.0031153 k( 262) = ( 0.1274510 0.1274510 0.5000000), wk = 0.0031153 k( 263) = ( 0.1176471 0.1176471 0.5000000), wk = 0.0031153 k( 264) = ( 0.1078431 0.1078431 0.5000000), wk = 0.0031153 k( 265) = ( 0.0980392 0.0980392 0.5000000), wk = 0.0031153 k( 266) = ( 0.0882353 0.0882353 0.5000000), wk = 0.0031153 k( 267) = ( 0.0784314 0.0784314 0.5000000), wk = 0.0031153 k( 268) = ( 0.0686275 0.0686275 0.5000000), wk = 0.0031153 k( 269) = ( 0.0588235 0.0588235 0.5000000), wk = 0.0031153 k( 270) = ( 0.0490196 0.0490196 0.5000000), wk = 0.0031153 k( 271) = ( 0.0392157 0.0392157 0.5000000), wk = 0.0031153 k( 272) = ( 0.0294118 0.0294118 0.5000000), wk = 0.0031153 k( 273) = ( 0.0196078 0.0196078 0.5000000), wk = 0.0031153 k( 274) = ( 0.0098039 0.0098039 0.5000000), wk = 0.0031153 k( 275) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0031153 k( 276) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031153 k( 277) = ( 0.0000000 0.5000000 0.0227273), wk = 0.0031153 k( 278) = ( 0.0000000 0.5000000 0.0454546), wk = 0.0031153 k( 279) = ( 0.0000000 0.5000000 0.0681818), wk = 0.0031153 k( 280) = ( 0.0000000 0.5000000 0.0909091), wk = 0.0031153 k( 281) = ( 0.0000000 0.5000000 0.1136364), wk = 0.0031153 k( 282) = ( 0.0000000 0.5000000 0.1363636), wk = 0.0031153 k( 283) = ( 0.0000000 0.5000000 0.1590909), wk = 0.0031153 k( 284) = ( 0.0000000 0.5000000 0.1818182), wk = 0.0031153 k( 285) = ( 0.0000000 0.5000000 0.2045454), wk = 0.0031153 k( 286) = ( 0.0000000 0.5000000 0.2272727), wk = 0.0031153 k( 287) = ( 0.0000000 0.5000000 0.2500000), wk = 0.0031153 k( 288) = ( 0.0000000 0.5000000 0.2727273), wk = 0.0031153 k( 289) = ( 0.0000000 0.5000000 0.2954545), wk = 0.0031153 k( 290) = ( 0.0000000 0.5000000 0.3181818), wk = 0.0031153 k( 291) = ( 0.0000000 0.5000000 0.3409091), wk = 0.0031153 k( 292) = ( 0.0000000 0.5000000 0.3636364), wk = 0.0031153 k( 293) = ( 0.0000000 0.5000000 0.3863636), wk = 0.0031153 k( 294) = ( 0.0000000 0.5000000 0.4090909), wk = 0.0031153 k( 295) = ( 0.0000000 0.5000000 0.4318182), wk = 0.0031153 k( 296) = ( 0.0000000 0.5000000 0.4545455), wk = 0.0031153 k( 297) = ( 0.0000000 0.5000000 0.4772727), wk = 0.0031153 k( 298) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0031153 k( 299) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031153 k( 300) = ( 0.5000000 0.5000000 0.0227273), wk = 0.0031153 k( 301) = ( 0.5000000 0.5000000 0.0454546), wk = 0.0031153 k( 302) = ( 0.5000000 0.5000000 0.0681818), wk = 0.0031153 k( 303) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0031153 k( 304) = ( 0.5000000 0.5000000 0.1136364), wk = 0.0031153 k( 305) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0031153 k( 306) = ( 0.5000000 0.5000000 0.1590909), wk = 0.0031153 k( 307) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0031153 k( 308) = ( 0.5000000 0.5000000 0.2045455), wk = 0.0031153 k( 309) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0031153 k( 310) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031153 k( 311) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0031153 k( 312) = ( 0.5000000 0.5000000 0.2954546), wk = 0.0031153 k( 313) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0031153 k( 314) = ( 0.5000000 0.5000000 0.3409091), wk = 0.0031153 k( 315) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0031153 k( 316) = ( 0.5000000 0.5000000 0.3863636), wk = 0.0031153 k( 317) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0031153 k( 318) = ( 0.5000000 0.5000000 0.4318182), wk = 0.0031153 k( 319) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0031153 k( 320) = ( 0.5000000 0.5000000 0.4772727), wk = 0.0031153 k( 321) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031153 Dense grid: 53349 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 39855 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 304, 44) NL pseudopotentials 0.33 Mb ( 152, 142) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1480) G-vector shells 0.01 Mb ( 733) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 304, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.19 Mb ( 142, 2, 44) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./BaHCl.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.8 secs Computing kpt #: 10 total cpu time spent up to now is 6.1 secs Computing kpt #: 11 total cpu time spent up to now is 6.5 secs Computing kpt #: 12 total cpu time spent up to now is 6.9 secs Computing kpt #: 13 total cpu time spent up to now is 7.3 secs Computing kpt #: 14 total cpu time spent up to now is 7.7 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 8.8 secs Computing kpt #: 18 total cpu time spent up to now is 9.2 secs Computing kpt #: 19 total cpu time spent up to now is 9.5 secs Computing kpt #: 20 total cpu time spent up to now is 9.9 secs Computing kpt #: 21 total cpu time spent up to now is 10.3 secs Computing kpt #: 22 total cpu time spent up to now is 10.6 secs Computing kpt #: 23 total cpu time spent up to now is 11.0 secs Computing kpt #: 24 total cpu time spent up to now is 11.4 secs Computing kpt #: 25 total cpu time spent up to now is 11.8 secs Computing kpt #: 26 total cpu time spent up to now is 12.1 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.9 secs Computing kpt #: 29 total cpu time spent up to now is 13.3 secs Computing kpt #: 30 total cpu time spent up to now is 13.6 secs Computing kpt #: 31 total cpu time spent up to now is 14.0 secs Computing kpt #: 32 total cpu time spent up to now is 14.3 secs Computing kpt #: 33 total cpu time spent up to now is 14.7 secs Computing kpt #: 34 total cpu time spent up to now is 15.1 secs Computing kpt #: 35 total cpu time spent up to now is 15.5 secs Computing kpt #: 36 total cpu time spent up to now is 15.9 secs Computing kpt #: 37 total cpu time spent up to now is 16.3 secs Computing kpt #: 38 total cpu time spent up to now is 16.6 secs Computing kpt #: 39 total cpu time spent up to now is 17.0 secs Computing kpt #: 40 total cpu time spent up to now is 17.4 secs Computing kpt #: 41 total cpu time spent up to now is 17.8 secs Computing kpt #: 42 total cpu time spent up to now is 18.2 secs Computing kpt #: 43 total cpu time spent up to now is 18.7 secs Computing kpt #: 44 total cpu time spent up to now is 19.0 secs Computing kpt #: 45 total cpu time spent up to now is 19.4 secs Computing kpt #: 46 total cpu time spent up to now is 19.8 secs Computing kpt #: 47 total cpu time spent up to now is 20.1 secs Computing kpt #: 48 total cpu time spent up to now is 20.5 secs Computing kpt #: 49 total cpu time spent up to now is 20.8 secs Computing kpt #: 50 total cpu time spent up to now is 21.2 secs Computing kpt #: 51 total cpu time spent up to now is 21.5 secs Computing kpt #: 52 total cpu time spent up to now is 21.8 secs Computing kpt #: 53 total cpu time spent up to now is 22.2 secs Computing kpt #: 54 total cpu time spent up to now is 22.5 secs Computing kpt #: 55 total cpu time spent up to now is 22.9 secs Computing kpt #: 56 total cpu time spent up to now is 23.2 secs Computing kpt #: 57 total cpu time spent up to now is 23.6 secs Computing kpt #: 58 total cpu time spent up to now is 24.0 secs Computing kpt #: 59 total cpu time spent up to now is 24.4 secs Computing kpt #: 60 total cpu time spent up to now is 24.8 secs Computing kpt #: 61 total cpu time spent up to now is 25.2 secs Computing kpt #: 62 total cpu time spent up to now is 25.6 secs Computing kpt #: 63 total cpu time spent up to now is 26.0 secs Computing kpt #: 64 total cpu time spent up to now is 26.4 secs Computing kpt #: 65 total cpu time spent up to now is 26.9 secs Computing kpt #: 66 total cpu time spent up to now is 27.3 secs Computing kpt #: 67 total cpu time spent up to now is 27.7 secs Computing kpt #: 68 total cpu time spent up to now is 28.2 secs Computing kpt #: 69 total cpu time spent up to now is 28.6 secs Computing kpt #: 70 total cpu time spent up to now is 29.1 secs Computing kpt #: 71 total cpu time spent up to now is 29.5 secs Computing kpt #: 72 total cpu time spent up to now is 29.9 secs Computing kpt #: 73 total cpu time spent up to now is 30.4 secs Computing kpt #: 74 total cpu time spent up to now is 30.8 secs Computing kpt #: 75 total cpu time spent up to now is 31.2 secs Computing kpt #: 76 total cpu time spent up to now is 31.7 secs Computing kpt #: 77 total cpu time spent up to now is 32.2 secs Computing kpt #: 78 total cpu time spent up to now is 32.7 secs Computing kpt #: 79 total cpu time spent up to now is 33.2 secs Computing kpt #: 80 total cpu time spent up to now is 33.8 secs Computing kpt #: 81 total cpu time spent up to now is 34.3 secs Computing kpt #: 82 total cpu time spent up to now is 34.7 secs Computing kpt #: 83 total cpu time spent up to now is 35.2 secs Computing kpt #: 84 total cpu time spent up to now is 35.6 secs Computing kpt #: 85 total cpu time spent up to now is 36.1 secs Computing kpt #: 86 total cpu time spent up to now is 36.6 secs Computing kpt #: 87 total cpu time spent up to now is 37.1 secs Computing kpt #: 88 total cpu time spent up to now is 37.6 secs Computing kpt #: 89 total cpu time spent up to now is 38.1 secs Computing kpt #: 90 total cpu time spent up to now is 38.5 secs Computing kpt #: 91 total cpu time spent up to now is 39.1 secs Computing kpt #: 92 total cpu time spent up to now is 39.5 secs Computing kpt #: 93 total cpu time spent up to now is 40.0 secs Computing kpt #: 94 total cpu time spent up to now is 40.4 secs Computing kpt #: 95 total cpu time spent up to now is 40.8 secs Computing kpt #: 96 total cpu time spent up to now is 41.2 secs Computing kpt #: 97 total cpu time spent up to now is 41.6 secs Computing kpt #: 98 total cpu time spent up to now is 42.1 secs Computing kpt #: 99 total cpu time spent up to now is 42.5 secs Computing kpt #: 100 total cpu time spent up to now is 42.9 secs Computing kpt #: 101 total cpu time spent up to now is 43.3 secs Computing kpt #: 102 total cpu time spent up to now is 43.7 secs Computing kpt #: 103 total cpu time spent up to now is 44.1 secs Computing kpt #: 104 total cpu time spent up to now is 44.5 secs Computing kpt #: 105 total cpu time spent up to now is 44.9 secs Computing kpt #: 106 total cpu time spent up to now is 45.2 secs Computing kpt #: 107 total cpu time spent up to now is 45.6 secs Computing kpt #: 108 total cpu time spent up to now is 46.0 secs Computing kpt #: 109 total cpu time spent up to now is 46.4 secs Computing kpt #: 110 total cpu time spent up to now is 46.9 secs Computing kpt #: 111 total cpu time spent up to now is 47.4 secs Computing kpt #: 112 total cpu time spent up to now is 47.8 secs Computing kpt #: 113 total cpu time spent up to now is 48.3 secs Computing kpt #: 114 total cpu time spent up to now is 48.6 secs Computing kpt #: 115 total cpu time spent up to now is 49.0 secs Computing kpt #: 116 total cpu time spent up to now is 49.3 secs Computing kpt #: 117 total cpu time spent up to now is 49.7 secs Computing kpt #: 118 total cpu time spent up to now is 50.0 secs Computing kpt #: 119 total cpu time spent up to now is 50.4 secs Computing kpt #: 120 total cpu time spent up to now is 50.8 secs Computing kpt #: 121 total cpu time spent up to now is 51.1 secs Computing kpt #: 122 total cpu time spent up to now is 51.5 secs Computing kpt #: 123 total cpu time spent up to now is 51.8 secs Computing kpt #: 124 total cpu time spent up to now is 52.2 secs Computing kpt #: 125 total cpu time spent up to now is 52.6 secs Computing kpt #: 126 total cpu time spent up to now is 53.0 secs Computing kpt #: 127 total cpu time spent up to now is 53.3 secs Computing kpt #: 128 total cpu time spent up to now is 53.7 secs Computing kpt #: 129 total cpu time spent up to now is 54.1 secs Computing kpt #: 130 total cpu time spent up to now is 54.4 secs Computing kpt #: 131 total cpu time spent up to now is 54.8 secs Computing kpt #: 132 total cpu time spent up to now is 55.3 secs Computing kpt #: 133 total cpu time spent up to now is 55.6 secs Computing kpt #: 134 total cpu time spent up to now is 56.0 secs Computing kpt #: 135 total cpu time spent up to now is 56.4 secs Computing kpt #: 136 total cpu time spent up to now is 56.8 secs Computing kpt #: 137 total cpu time spent up to now is 57.2 secs Computing kpt #: 138 total cpu time spent up to now is 57.6 secs Computing kpt #: 139 total cpu time spent up to now is 58.0 secs Computing kpt #: 140 total cpu time spent up to now is 58.4 secs Computing kpt #: 141 total cpu time spent up to now is 58.8 secs Computing kpt #: 142 total cpu time spent up to now is 59.3 secs Computing kpt #: 143 total cpu time spent up to now is 59.7 secs Computing kpt #: 144 total cpu time spent up to now is 60.1 secs Computing kpt #: 145 total cpu time spent up to now is 60.5 secs Computing kpt #: 146 total cpu time spent up to now is 60.9 secs Computing kpt #: 147 total cpu time spent up to now is 61.4 secs Computing kpt #: 148 total cpu time spent up to now is 61.8 secs Computing kpt #: 149 total cpu time spent up to now is 62.2 secs Computing kpt #: 150 total cpu time spent up to now is 62.6 secs Computing kpt #: 151 total cpu time spent up to now is 63.0 secs Computing kpt #: 152 total cpu time spent up to now is 63.4 secs Computing kpt #: 153 total cpu time spent up to now is 63.9 secs Computing kpt #: 154 total cpu time spent up to now is 64.3 secs Computing kpt #: 155 total cpu time spent up to now is 64.7 secs Computing kpt #: 156 total cpu time spent up to now is 65.1 secs Computing kpt #: 157 total cpu time spent up to now is 65.5 secs Computing kpt #: 158 total cpu time spent up to now is 65.9 secs Computing kpt #: 159 total cpu time spent up to now is 66.3 secs Computing kpt #: 160 total cpu time spent up to now is 66.7 secs Computing kpt #: 161 total cpu time spent up to now is 67.1 secs Computing kpt #: 162 total cpu time spent up to now is 67.5 secs Computing kpt #: 163 total cpu time spent up to now is 67.9 secs Computing kpt #: 164 total cpu time spent up to now is 68.3 secs Computing kpt #: 165 total cpu time spent up to now is 68.7 secs Computing kpt #: 166 total cpu time spent up to now is 69.1 secs Computing kpt #: 167 total cpu time spent up to now is 69.5 secs Computing kpt #: 168 total cpu time spent up to now is 69.9 secs Computing kpt #: 169 total cpu time spent up to now is 70.3 secs Computing kpt #: 170 total cpu time spent up to now is 70.7 secs Computing kpt #: 171 total cpu time spent up to now is 71.1 secs Computing kpt #: 172 total cpu time spent up to now is 71.5 secs Computing kpt #: 173 total cpu time spent up to now is 71.9 secs Computing kpt #: 174 total cpu time spent up to now is 72.3 secs Computing kpt #: 175 total cpu time spent up to now is 72.8 secs Computing kpt #: 176 total cpu time spent up to now is 73.2 secs Computing kpt #: 177 total cpu time spent up to now is 73.6 secs Computing kpt #: 178 total cpu time spent up to now is 74.0 secs Computing kpt #: 179 total cpu time spent up to now is 74.4 secs Computing kpt #: 180 total cpu time spent up to now is 74.9 secs Computing kpt #: 181 total cpu time spent up to now is 75.3 secs Computing kpt #: 182 total cpu time spent up to now is 75.7 secs Computing kpt #: 183 total cpu time spent up to now is 76.2 secs Computing kpt #: 184 total cpu time spent up to now is 76.6 secs Computing kpt #: 185 total cpu time spent up to now is 77.0 secs Computing kpt #: 186 total cpu time spent up to now is 77.4 secs Computing kpt #: 187 total cpu time spent up to now is 77.9 secs Computing kpt #: 188 total cpu time spent up to now is 78.3 secs Computing kpt #: 189 total cpu time spent up to now is 78.7 secs Computing kpt #: 190 total cpu time spent up to now is 79.2 secs Computing kpt #: 191 total cpu time spent up to now is 79.6 secs Computing kpt #: 192 total cpu time spent up to now is 80.0 secs Computing kpt #: 193 total cpu time spent up to now is 80.4 secs Computing kpt #: 194 total cpu time spent up to now is 80.8 secs Computing kpt #: 195 total cpu time spent up to now is 81.2 secs Computing kpt #: 196 total cpu time spent up to now is 81.7 secs Computing kpt #: 197 total cpu time spent up to now is 82.1 secs Computing kpt #: 198 total cpu time spent up to now is 82.5 secs Computing kpt #: 199 total cpu time spent up to now is 82.8 secs Computing kpt #: 200 total cpu time spent up to now is 83.2 secs Computing kpt #: 201 total cpu time spent up to now is 83.6 secs Computing kpt #: 202 total cpu time spent up to now is 84.0 secs Computing kpt #: 203 total cpu time spent up to now is 84.3 secs Computing kpt #: 204 total cpu time spent up to now is 84.7 secs Computing kpt #: 205 total cpu time spent up to now is 85.0 secs Computing kpt #: 206 total cpu time spent up to now is 85.4 secs Computing kpt #: 207 total cpu time spent up to now is 85.8 secs Computing kpt #: 208 total cpu time spent up to now is 86.1 secs Computing kpt #: 209 total cpu time spent up to now is 86.5 secs Computing kpt #: 210 total cpu time spent up to now is 86.8 secs Computing kpt #: 211 total cpu time spent up to now is 87.2 secs Computing kpt #: 212 total cpu time spent up to now is 87.6 secs Computing kpt #: 213 total cpu time spent up to now is 87.9 secs Computing kpt #: 214 total cpu time spent up to now is 88.3 secs Computing kpt #: 215 total cpu time spent up to now is 88.6 secs Computing kpt #: 216 total cpu time spent up to now is 88.9 secs Computing kpt #: 217 total cpu time spent up to now is 89.3 secs Computing kpt #: 218 total cpu time spent up to now is 89.6 secs Computing kpt #: 219 total cpu time spent up to now is 90.0 secs Computing kpt #: 220 total cpu time spent up to now is 90.3 secs Computing kpt #: 221 total cpu time spent up to now is 90.6 secs Computing kpt #: 222 total cpu time spent up to now is 90.9 secs Computing kpt #: 223 total cpu time spent up to now is 91.2 secs Computing kpt #: 224 total cpu time spent up to now is 91.5 secs Computing kpt #: 225 total cpu time spent up to now is 91.8 secs Computing kpt #: 226 total cpu time spent up to now is 92.1 secs Computing kpt #: 227 total cpu time spent up to now is 92.4 secs Computing kpt #: 228 total cpu time spent up to now is 92.7 secs Computing kpt #: 229 total cpu time spent up to now is 93.1 secs Computing kpt #: 230 total cpu time spent up to now is 93.4 secs Computing kpt #: 231 total cpu time spent up to now is 93.7 secs Computing kpt #: 232 total cpu time spent up to now is 94.0 secs Computing kpt #: 233 total cpu time spent up to now is 94.3 secs Computing kpt #: 234 total cpu time spent up to now is 94.7 secs Computing kpt #: 235 total cpu time spent up to now is 95.0 secs Computing kpt #: 236 total cpu time spent up to now is 95.3 secs Computing kpt #: 237 total cpu time spent up to now is 95.7 secs Computing kpt #: 238 total cpu time spent up to now is 96.1 secs Computing kpt #: 239 total cpu time spent up to now is 96.4 secs Computing kpt #: 240 total cpu time spent up to now is 96.8 secs Computing kpt #: 241 total cpu time spent up to now is 97.2 secs Computing kpt #: 242 total cpu time spent up to now is 97.6 secs Computing kpt #: 243 total cpu time spent up to now is 98.0 secs Computing kpt #: 244 total cpu time spent up to now is 98.4 secs Computing kpt #: 245 total cpu time spent up to now is 98.8 secs Computing kpt #: 246 total cpu time spent up to now is 99.2 secs Computing kpt #: 247 total cpu time spent up to now is 99.6 secs Computing kpt #: 248 total cpu time spent up to now is 100.0 secs Computing kpt #: 249 total cpu time spent up to now is 100.5 secs Computing kpt #: 250 total cpu time spent up to now is 100.8 secs Computing kpt #: 251 total cpu time spent up to now is 101.2 secs Computing kpt #: 252 total cpu time spent up to now is 101.6 secs Computing kpt #: 253 total cpu time spent up to now is 102.0 secs Computing kpt #: 254 total cpu time spent up to now is 102.4 secs Computing kpt #: 255 total cpu time spent up to now is 102.8 secs Computing kpt #: 256 total cpu time spent up to now is 103.2 secs Computing kpt #: 257 total cpu time spent up to now is 103.5 secs Computing kpt #: 258 total cpu time spent up to now is 103.9 secs Computing kpt #: 259 total cpu time spent up to now is 104.4 secs Computing kpt #: 260 total cpu time spent up to now is 104.8 secs Computing kpt #: 261 total cpu time spent up to now is 105.2 secs Computing kpt #: 262 total cpu time spent up to now is 105.6 secs Computing kpt #: 263 total cpu time spent up to now is 106.0 secs Computing kpt #: 264 total cpu time spent up to now is 106.5 secs Computing kpt #: 265 total cpu time spent up to now is 106.9 secs Computing kpt #: 266 total cpu time spent up to now is 107.3 secs Computing kpt #: 267 total cpu time spent up to now is 107.7 secs Computing kpt #: 268 total cpu time spent up to now is 108.1 secs Computing kpt #: 269 total cpu time spent up to now is 108.5 secs Computing kpt #: 270 total cpu time spent up to now is 109.0 secs Computing kpt #: 271 total cpu time spent up to now is 109.4 secs Computing kpt #: 272 total cpu time spent up to now is 109.8 secs Computing kpt #: 273 total cpu time spent up to now is 110.2 secs Computing kpt #: 274 total cpu time spent up to now is 110.6 secs Computing kpt #: 275 total cpu time spent up to now is 111.0 secs Computing kpt #: 276 total cpu time spent up to now is 111.4 secs Computing kpt #: 277 total cpu time spent up to now is 111.8 secs Computing kpt #: 278 total cpu time spent up to now is 112.2 secs Computing kpt #: 279 total cpu time spent up to now is 112.6 secs Computing kpt #: 280 total cpu time spent up to now is 112.9 secs Computing kpt #: 281 total cpu time spent up to now is 113.3 secs Computing kpt #: 282 total cpu time spent up to now is 113.7 secs Computing kpt #: 283 total cpu time spent up to now is 114.1 secs Computing kpt #: 284 total cpu time spent up to now is 114.5 secs Computing kpt #: 285 total cpu time spent up to now is 115.0 secs Computing kpt #: 286 total cpu time spent up to now is 115.4 secs Computing kpt #: 287 total cpu time spent up to now is 115.8 secs Computing kpt #: 288 total cpu time spent up to now is 116.2 secs Computing kpt #: 289 total cpu time spent up to now is 116.6 secs Computing kpt #: 290 total cpu time spent up to now is 117.0 secs Computing kpt #: 291 total cpu time spent up to now is 117.5 secs Computing kpt #: 292 total cpu time spent up to now is 117.9 secs Computing kpt #: 293 total cpu time spent up to now is 118.3 secs Computing kpt #: 294 total cpu time spent up to now is 118.7 secs Computing kpt #: 295 total cpu time spent up to now is 119.1 secs Computing kpt #: 296 total cpu time spent up to now is 119.6 secs Computing kpt #: 297 total cpu time spent up to now is 120.0 secs Computing kpt #: 298 total cpu time spent up to now is 120.4 secs Computing kpt #: 299 total cpu time spent up to now is 120.8 secs Computing kpt #: 300 total cpu time spent up to now is 121.2 secs Computing kpt #: 301 total cpu time spent up to now is 121.7 secs Computing kpt #: 302 total cpu time spent up to now is 122.1 secs Computing kpt #: 303 total cpu time spent up to now is 122.5 secs Computing kpt #: 304 total cpu time spent up to now is 122.9 secs Computing kpt #: 305 total cpu time spent up to now is 123.2 secs Computing kpt #: 306 total cpu time spent up to now is 123.6 secs Computing kpt #: 307 total cpu time spent up to now is 123.9 secs Computing kpt #: 308 total cpu time spent up to now is 124.3 secs Computing kpt #: 309 total cpu time spent up to now is 124.6 secs Computing kpt #: 310 total cpu time spent up to now is 124.9 secs Computing kpt #: 311 total cpu time spent up to now is 125.3 secs Computing kpt #: 312 total cpu time spent up to now is 125.6 secs Computing kpt #: 313 total cpu time spent up to now is 125.9 secs Computing kpt #: 314 total cpu time spent up to now is 126.2 secs Computing kpt #: 315 total cpu time spent up to now is 126.6 secs Computing kpt #: 316 total cpu time spent up to now is 126.9 secs Computing kpt #: 317 total cpu time spent up to now is 127.2 secs Computing kpt #: 318 total cpu time spent up to now is 127.6 secs Computing kpt #: 319 total cpu time spent up to now is 127.9 secs Computing kpt #: 320 total cpu time spent up to now is 128.2 secs Computing kpt #: 321 total cpu time spent up to now is 128.5 secs ethr = 2.78E-08, avg # of iterations = 21.5 total cpu time spent up to now is 128.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4949 PWs) bands (ev): -20.7118 -20.7118 -20.6663 -20.6663 -9.2178 -9.2178 -8.8571 -8.8571 -7.2963 -7.2963 -7.2090 -7.2090 -5.4097 -5.4097 -5.2872 -5.2872 -5.1661 -5.1661 -5.1384 -5.1384 2.3008 2.3008 2.6113 2.6113 2.7398 2.7398 2.9971 2.9971 3.2139 3.2139 3.2941 3.2941 4.2305 4.2305 4.8092 4.8092 8.9419 8.9419 9.5232 9.5232 10.0459 10.0459 10.1345 10.1345 k = 0.0000 0.0139-0.0000 ( 4950 PWs) bands (ev): -20.7118 -20.7118 -20.6662 -20.6662 -9.2178 -9.2178 -8.8575 -8.8575 -7.2965 -7.2965 -7.2088 -7.2088 -5.4100 -5.4100 -5.2872 -5.2872 -5.1661 -5.1661 -5.1381 -5.1381 2.3015 2.3015 2.6100 2.6100 2.7380 2.7380 2.9986 2.9986 3.2122 3.2122 3.2916 3.2916 4.2335 4.2335 4.8097 4.8097 8.9446 8.9446 9.5241 9.5241 10.0195 10.0195 10.1060 10.1060 k = 0.0000 0.0278-0.0000 ( 4950 PWs) bands (ev): -20.7116 -20.7116 -20.6662 -20.6662 -9.2178 -9.2178 -8.8589 -8.8589 -7.2970 -7.2970 -7.2081 -7.2081 -5.4110 -5.4110 -5.2871 -5.2871 -5.1661 -5.1661 -5.1371 -5.1371 2.3035 2.3035 2.6062 2.6062 2.7329 2.7329 3.0028 3.0028 3.2068 3.2068 3.2844 3.2844 4.2422 4.2422 4.8110 4.8110 8.9526 8.9526 9.5266 9.5266 9.9596 9.9596 10.0888 10.0888 k = 0.0000 0.0417-0.0000 ( 4954 PWs) bands (ev): -20.7113 -20.7113 -20.6661 -20.6661 -9.2178 -9.2178 -8.8610 -8.8610 -7.2979 -7.2979 -7.2069 -7.2069 -5.4126 -5.4126 -5.2870 -5.2870 -5.1661 -5.1661 -5.1355 -5.1355 2.3068 2.3068 2.5996 2.5996 2.7253 2.7253 3.0089 3.0089 3.1976 3.1976 3.2735 3.2735 4.2561 4.2561 4.8132 4.8132 8.9660 8.9660 9.5307 9.5307 9.8929 9.8929 10.0744 10.0744 k = 0.0000 0.0556-0.0000 ( 4952 PWs) bands (ev): -20.7109 -20.7109 -20.6660 -20.6660 -9.2179 -9.2179 -8.8641 -8.8641 -7.2990 -7.2990 -7.2054 -7.2054 -5.4147 -5.4147 -5.2868 -5.2868 -5.1660 -5.1660 -5.1333 -5.1333 2.3114 2.3114 2.5900 2.5900 2.7162 2.7162 3.0154 3.0154 3.1845 3.1845 3.2603 3.2603 4.2746 4.2746 4.8161 4.8161 8.9846 8.9846 9.5362 9.5362 9.8272 9.8272 10.0580 10.0580 k = 0.0000 0.0694-0.0000 ( 4942 PWs) bands (ev): -20.7103 -20.7103 -20.6658 -20.6658 -9.2179 -9.2179 -8.8679 -8.8679 -7.3003 -7.3003 -7.2035 -7.2035 -5.4172 -5.4172 -5.2867 -5.2867 -5.1660 -5.1660 -5.1306 -5.1306 2.3174 2.3174 2.5774 2.5774 2.7065 2.7065 3.0205 3.0205 3.1684 3.1684 3.2460 3.2460 4.2969 4.2969 4.8198 4.8198 9.0084 9.0084 9.5431 9.5431 9.7649 9.7649 10.0391 10.0391 k = 0.0000 0.0833-0.0000 ( 4954 PWs) bands (ev): -20.7097 -20.7097 -20.6656 -20.6656 -9.2180 -9.2180 -8.8726 -8.8726 -7.3018 -7.3018 -7.2015 -7.2015 -5.4202 -5.4202 -5.2865 -5.2865 -5.1661 -5.1661 -5.1274 -5.1274 2.3246 2.3246 2.5617 2.5617 2.6970 2.6970 3.0214 3.0214 3.1511 3.1511 3.2316 3.2316 4.3221 4.3221 4.8239 4.8239 9.0371 9.0371 9.5508 9.5508 9.7072 9.7072 10.0180 10.0180 k = 0.0000 0.0972-0.0000 ( 4958 PWs) bands (ev): -20.7089 -20.7089 -20.6654 -20.6654 -9.2181 -9.2181 -8.8781 -8.8781 -7.3033 -7.3033 -7.1992 -7.1992 -5.4234 -5.4234 -5.2864 -5.2864 -5.1661 -5.1661 -5.1238 -5.1238 2.3330 2.3330 2.5433 2.5433 2.6881 2.6881 3.0144 3.0144 3.1365 3.1365 3.2176 3.2176 4.3494 4.3494 4.8285 4.8285 9.0707 9.0707 9.5581 9.5581 9.6560 9.6560 9.9956 9.9956 k = 0.0000 0.1111-0.0000 ( 4954 PWs) bands (ev): -20.7080 -20.7080 -20.6652 -20.6652 -9.2181 -9.2181 -8.8843 -8.8843 -7.3047 -7.3047 -7.1969 -7.1969 -5.4269 -5.4269 -5.2863 -5.2863 -5.1662 -5.1662 -5.1199 -5.1199 2.3427 2.3427 2.5225 2.5225 2.6798 2.6798 2.9967 2.9967 3.1270 3.1270 3.2044 3.2044 4.3782 4.3782 4.8333 4.8333 9.1089 9.1089 9.5592 9.5592 9.6176 9.6176 9.9723 9.9723 k = 0.0000 0.1250-0.0000 ( 4950 PWs) bands (ev): -20.7071 -20.7071 -20.6650 -20.6650 -9.2182 -9.2182 -8.8912 -8.8912 -7.3061 -7.3061 -7.1946 -7.1946 -5.4304 -5.4304 -5.2863 -5.2863 -5.1662 -5.1662 -5.1157 -5.1157 2.3536 2.3536 2.4998 2.4998 2.6721 2.6721 2.9691 2.9691 3.1215 3.1215 3.1930 3.1930 4.4078 4.4078 4.8383 4.8383 9.1515 9.1515 9.5395 9.5395 9.6067 9.6067 9.9490 9.9490 k = 0.0000 0.1389-0.0000 ( 4958 PWs) bands (ev): -20.7060 -20.7060 -20.6647 -20.6647 -9.2182 -9.2182 -8.8988 -8.8988 -7.3073 -7.3073 -7.1923 -7.1923 -5.4339 -5.4339 -5.2864 -5.2864 -5.1662 -5.1662 -5.1114 -5.1114 2.3656 2.3656 2.4757 2.4757 2.6648 2.6648 2.9346 2.9346 3.1157 3.1157 3.1851 3.1851 4.4375 4.4375 4.8431 4.8431 9.1982 9.1982 9.5081 9.5081 9.6149 9.6149 9.9262 9.9262 k = 0.0000 0.1528-0.0000 ( 4954 PWs) bands (ev): -20.7049 -20.7049 -20.6644 -20.6644 -9.2182 -9.2182 -8.9070 -8.9070 -7.3084 -7.3084 -7.1901 -7.1901 -5.4373 -5.4373 -5.2866 -5.2866 -5.1661 -5.1661 -5.1071 -5.1071 2.3787 2.3787 2.4507 2.4507 2.6579 2.6579 2.8960 2.8960 3.1063 3.1063 3.1817 3.1817 4.4671 4.4671 4.8478 4.8478 9.2485 9.2485 9.4785 9.4785 9.6286 9.6286 9.9044 9.9044 k = 0.0000 0.1667-0.0000 ( 4966 PWs) bands (ev): -20.7036 -20.7036 -20.6641 -20.6641 -9.2181 -9.2181 -8.9157 -8.9157 -7.3092 -7.3092 -7.1881 -7.1881 -5.4406 -5.4406 -5.2871 -5.2871 -5.1658 -5.1658 -5.1028 -5.1028 2.3929 2.3929 2.4251 2.4251 2.6512 2.6512 2.8548 2.8548 3.0925 3.0925 3.1824 3.1824 4.4961 4.4961 4.8520 4.8520 9.3021 9.3021 9.4542 9.4542 9.6450 9.6450 9.8841 9.8841 k = 0.0000 0.1806-0.0000 ( 4966 PWs) bands (ev): -20.7023 -20.7023 -20.6638 -20.6638 -9.2180 -9.2180 -8.9250 -8.9250 -7.3097 -7.3097 -7.1862 -7.1862 -5.4436 -5.4436 -5.2878 -5.2878 -5.1654 -5.1654 -5.0985 -5.0985 2.3993 2.3993 2.4082 2.4082 2.6448 2.6448 2.8124 2.8124 3.0754 3.0754 3.1852 3.1852 4.5241 4.5241 4.8557 4.8557 9.3579 9.3579 9.4366 9.4366 9.6632 9.6632 9.8658 9.8658 k = 0.0000 0.1944-0.0000 ( 4978 PWs) bands (ev): -20.7009 -20.7009 -20.6635 -20.6635 -9.2179 -9.2179 -8.9348 -8.9348 -7.3099 -7.3099 -7.1846 -7.1846 -5.4463 -5.4463 -5.2887 -5.2887 -5.1648 -5.1648 -5.0945 -5.0945 2.3735 2.3735 2.4243 2.4243 2.6385 2.6385 2.7693 2.7693 3.0561 3.0561 3.1888 3.1888 4.5510 4.5510 4.8588 4.8588 9.4068 9.4068 9.4344 9.4344 9.6831 9.6831 9.8496 9.8496 k = 0.0000 0.2083-0.0000 ( 4978 PWs) bands (ev): -20.6995 -20.6995 -20.6633 -20.6633 -9.2176 -9.2176 -8.9450 -8.9450 -7.3097 -7.3097 -7.1833 -7.1833 -5.4487 -5.4487 -5.2900 -5.2900 -5.1640 -5.1640 -5.0906 -5.0906 2.3481 2.3481 2.4412 2.4412 2.6324 2.6324 2.7263 2.7263 3.0352 3.0352 3.1922 3.1922 4.5765 4.5765 4.8610 4.8610 9.4122 9.4122 9.4838 9.4838 9.7048 9.7048 9.8361 9.8361 k = 0.0000 0.2222-0.0000 ( 4978 PWs) bands (ev): -20.6980 -20.6980 -20.6630 -20.6630 -9.2173 -9.2173 -8.9555 -8.9555 -7.3093 -7.3093 -7.1823 -7.1823 -5.4507 -5.4507 -5.2916 -5.2916 -5.1629 -5.1629 -5.0870 -5.0870 2.3231 2.3231 2.4588 2.4588 2.6263 2.6263 2.6840 2.6840 3.0134 3.0134 3.1949 3.1949 4.6006 4.6006 4.8625 4.8625 9.4130 9.4130 9.5448 9.5448 9.7283 9.7283 9.8253 9.8253 k = 0.0000 0.2361-0.0000 ( 4964 PWs) bands (ev): -20.6965 -20.6965 -20.6628 -20.6628 -9.2168 -9.2168 -8.9663 -8.9663 -7.3084 -7.3084 -7.1815 -7.1815 -5.4523 -5.4523 -5.2937 -5.2937 -5.1615 -5.1615 -5.0836 -5.0836 2.2988 2.2988 2.4765 2.4765 2.6199 2.6199 2.6436 2.6436 2.9908 2.9908 3.1966 3.1966 4.6230 4.6230 4.8631 4.8631 9.4189 9.4189 9.6067 9.6067 9.7539 9.7539 9.8179 9.8179 k = 0.0000 0.2500-0.0000 ( 4952 PWs) bands (ev): -20.6949 -20.6949 -20.6625 -20.6625 -9.2162 -9.2162 -8.9773 -8.9773 -7.3072 -7.3072 -7.1812 -7.1812 -5.4533 -5.4533 -5.2961 -5.2961 -5.1597 -5.1597 -5.0806 -5.0806 2.2753 2.2753 2.4932 2.4932 2.6012 2.6012 2.6183 2.6183 2.9679 2.9679 3.1970 3.1970 4.6438 4.6438 4.8629 4.8629 9.4299 9.4299 9.6677 9.6677 9.7819 9.7819 9.8142 9.8142 k = 0.0000 0.2639-0.0000 ( 4964 PWs) bands (ev): -20.6932 -20.6932 -20.6624 -20.6624 -9.2155 -9.2155 -8.9885 -8.9885 -7.3056 -7.3056 -7.1812 -7.1812 -5.4539 -5.4539 -5.2989 -5.2989 -5.1577 -5.1577 -5.0780 -5.0780 2.2528 2.2528 2.5040 2.5040 2.5714 2.5714 2.6121 2.6121 2.9446 2.9446 3.1959 3.1959 4.6628 4.6628 4.8618 4.8618 9.4457 9.4457 9.7250 9.7250 9.8120 9.8120 9.8163 9.8163 k = 0.0000 0.2778-0.0000 ( 4958 PWs) bands (ev): -20.6916 -20.6916 -20.6622 -20.6622 -9.2145 -9.2145 -8.9999 -8.9999 -7.3036 -7.3036 -7.1815 -7.1815 -5.4540 -5.4540 -5.3022 -5.3022 -5.1553 -5.1553 -5.0757 -5.0757 2.2314 2.2314 2.4941 2.4941 2.5629 2.5629 2.6078 2.6078 2.9213 2.9213 3.1933 3.1933 4.6801 4.6801 4.8599 4.8599 9.4658 9.4658 9.7719 9.7719 9.8279 9.8279 9.8468 9.8468 k = 0.0000 0.2917-0.0000 ( 4954 PWs) bands (ev): -20.6900 -20.6900 -20.6621 -20.6621 -9.2134 -9.2134 -9.0113 -9.0113 -7.3012 -7.3012 -7.1823 -7.1823 -5.4536 -5.4536 -5.3059 -5.3059 -5.1526 -5.1526 -5.0739 -5.0739 2.2112 2.2112 2.4648 2.4648 2.5747 2.5747 2.6050 2.6050 2.8981 2.8981 3.1892 3.1892 4.6958 4.6958 4.8573 4.8573 9.4894 9.4894 9.7971 9.7971 9.8609 9.8609 9.8844 9.8844 k = 0.0000 0.3056-0.0000 ( 4948 PWs) bands (ev): -20.6883 -20.6883 -20.6620 -20.6620 -9.2121 -9.2121 -9.0227 -9.0227 -7.2985 -7.2985 -7.1834 -7.1834 -5.4527 -5.4527 -5.3100 -5.3100 -5.1496 -5.1496 -5.0724 -5.0724 2.1924 2.1924 2.4309 2.4309 2.5881 2.5881 2.6077 2.6077 2.8751 2.8751 3.1834 3.1834 4.7098 4.7098 4.8541 4.8541 9.5158 9.5158 9.8109 9.8109 9.9038 9.9038 9.9257 9.9257 k = 0.0000 0.3194-0.0000 ( 4944 PWs) bands (ev): -20.6866 -20.6866 -20.6620 -20.6620 -9.2105 -9.2105 -9.0340 -9.0340 -7.2954 -7.2954 -7.1849 -7.1849 -5.4512 -5.4512 -5.3144 -5.3144 -5.1463 -5.1463 -5.0714 -5.0714 2.1751 2.1751 2.3969 2.3969 2.5911 2.5911 2.6237 2.6237 2.8525 2.8525 3.1760 3.1760 4.7222 4.7222 4.8503 4.8503 9.5443 9.5443 9.8241 9.8241 9.9464 9.9464 9.9689 9.9689 k = 0.0000 0.3333-0.0000 ( 4968 PWs) bands (ev): -20.6850 -20.6850 -20.6621 -20.6621 -9.2086 -9.2086 -9.0453 -9.0453 -7.2920 -7.2920 -7.1868 -7.1868 -5.4492 -5.4492 -5.3193 -5.3193 -5.1428 -5.1428 -5.0708 -5.0708 2.1593 2.1593 2.3639 2.3639 2.5901 2.5901 2.6456 2.6456 2.8304 2.8304 3.1669 3.1669 4.7332 4.7332 4.8462 4.8462 9.5741 9.5741 9.8394 9.8394 9.9850 9.9850 10.0141 10.0141 k = 0.0000 0.3472-0.0000 ( 4964 PWs) bands (ev): -20.6833 -20.6833 -20.6622 -20.6622 -9.2065 -9.2065 -9.0563 -9.0563 -7.2882 -7.2882 -7.1891 -7.1891 -5.4467 -5.4467 -5.3245 -5.3245 -5.1391 -5.1391 -5.0706 -5.0706 2.1451 2.1451 2.3324 2.3324 2.5888 2.5888 2.6692 2.6692 2.8090 2.8090 3.1562 3.1562 4.7428 4.7428 4.8417 4.8417 9.6048 9.6048 9.8574 9.8574 10.0164 10.0164 10.0632 10.0632 k = 0.0000 0.3611-0.0000 ( 4980 PWs) bands (ev): -20.6817 -20.6817 -20.6624 -20.6624 -9.2040 -9.2040 -9.0672 -9.0672 -7.2842 -7.2842 -7.1917 -7.1917 -5.4438 -5.4438 -5.3299 -5.3299 -5.1351 -5.1351 -5.0708 -5.0708 2.1326 2.1326 2.3025 2.3025 2.5881 2.5881 2.6935 2.6935 2.7883 2.7883 3.1439 3.1439 4.7512 4.7512 4.8371 4.8371 9.6358 9.6358 9.8783 9.8783 10.0397 10.0397 10.1163 10.1163 k = 0.0000 0.3750-0.0000 ( 4976 PWs) bands (ev): -20.6801 -20.6801 -20.6626 -20.6626 -9.2012 -9.2012 -9.0779 -9.0779 -7.2798 -7.2798 -7.1947 -7.1947 -5.4403 -5.4403 -5.3357 -5.3357 -5.1310 -5.1310 -5.0715 -5.0715 2.1219 2.1219 2.2745 2.2745 2.5880 2.5880 2.7180 2.7180 2.7687 2.7687 3.1301 3.1301 4.7585 4.7585 4.8324 4.8324 9.6669 9.6669 9.9020 9.9020 10.0552 10.0552 10.1726 10.1726 k = 0.0000 0.3889-0.0000 ( 4972 PWs) bands (ev): -20.6786 -20.6786 -20.6629 -20.6629 -9.1980 -9.1980 -9.0882 -9.0882 -7.2753 -7.2753 -7.1980 -7.1980 -5.4364 -5.4364 -5.3417 -5.3417 -5.1268 -5.1268 -5.0725 -5.0725 2.1130 2.1130 2.2484 2.2484 2.5888 2.5888 2.7385 2.7385 2.7544 2.7544 3.1147 3.1147 4.7648 4.7648 4.8278 4.8278 9.6977 9.6977 9.9281 9.9281 10.0640 10.0640 10.2310 10.2310 k = 0.0000 0.4028-0.0000 ( 4972 PWs) bands (ev): -20.6771 -20.6771 -20.6633 -20.6633 -9.1945 -9.1945 -9.0983 -9.0983 -7.2705 -7.2705 -7.2017 -7.2017 -5.4321 -5.4321 -5.3479 -5.3479 -5.1226 -5.1226 -5.0740 -5.0740 2.1060 2.1060 2.2242 2.2242 2.5904 2.5904 2.7285 2.7285 2.7719 2.7719 3.0980 3.0980 4.7703 4.7703 4.8232 4.8232 9.7283 9.7283 9.9557 9.9557 10.0678 10.0678 10.2906 10.2906 k = 0.0000 0.4167-0.0000 ( 4982 PWs) bands (ev): -20.6756 -20.6756 -20.6638 -20.6638 -9.1905 -9.1905 -9.1080 -9.1080 -7.2656 -7.2656 -7.2057 -7.2057 -5.4275 -5.4275 -5.3542 -5.3542 -5.1182 -5.1182 -5.0758 -5.0758 2.1010 2.1010 2.2021 2.2021 2.5931 2.5931 2.7119 2.7119 2.7970 2.7970 3.0799 3.0799 4.7751 4.7751 4.8187 4.8187 9.7585 9.7585 9.9821 9.9821 10.0700 10.0700 10.3503 10.3503 k = 0.0000 0.4306-0.0000 ( 4978 PWs) bands (ev): -20.6743 -20.6743 -20.6643 -20.6643 -9.1861 -9.1861 -9.1173 -9.1173 -7.2605 -7.2605 -7.2099 -7.2099 -5.4224 -5.4224 -5.3606 -5.3606 -5.1139 -5.1139 -5.0780 -5.0780 2.0979 2.0979 2.1820 2.1820 2.5967 2.5967 2.6959 2.6959 2.8227 2.8227 3.0606 3.0606 4.7793 4.7793 4.8145 4.8145 9.7882 9.7882 10.0000 10.0000 10.0788 10.0788 10.4091 10.4091 k = 0.0000 0.4444-0.0000 ( 4974 PWs) bands (ev): -20.6729 -20.6729 -20.6650 -20.6650 -9.1813 -9.1813 -9.1262 -9.1262 -7.2553 -7.2553 -7.2144 -7.2144 -5.4171 -5.4171 -5.3671 -5.3671 -5.1096 -5.1096 -5.0805 -5.0805 2.0968 2.0968 2.1640 2.1640 2.6015 2.6015 2.6808 2.6808 2.8484 2.8484 3.0401 3.0401 4.7831 4.7831 4.8104 4.8104 9.8175 9.8175 10.0015 10.0015 10.1030 10.1030 10.4657 10.4657 k = 0.0000 0.4583-0.0000 ( 4960 PWs) bands (ev): -20.6717 -20.6717 -20.6657 -20.6657 -9.1760 -9.1760 -9.1347 -9.1347 -7.2500 -7.2500 -7.2191 -7.2191 -5.4114 -5.4114 -5.3737 -5.3737 -5.1054 -5.1054 -5.0833 -5.0833 2.0978 2.0978 2.1482 2.1482 2.6073 2.6073 2.6668 2.6668 2.8740 2.8740 3.0186 3.0186 4.7866 4.7866 4.8067 4.8067 9.8461 9.8461 9.9902 9.9902 10.1396 10.1396 10.4536 10.4536 k = 0.0000 0.4722-0.0000 ( 4966 PWs) bands (ev): -20.6705 -20.6705 -20.6665 -20.6665 -9.1703 -9.1703 -9.1427 -9.1427 -7.2447 -7.2447 -7.2240 -7.2240 -5.4055 -5.4055 -5.3802 -5.3802 -5.1013 -5.1013 -5.0864 -5.0864 2.1009 2.1009 2.1345 2.1345 2.6143 2.6143 2.6540 2.6540 2.8994 2.8994 2.9962 2.9962 4.7899 4.7899 4.8031 4.8031 9.8740 9.8740 9.9723 9.9723 10.1829 10.1829 10.3939 10.3939 k = 0.0000 0.4861-0.0000 ( 4958 PWs) bands (ev): -20.6694 -20.6694 -20.6674 -20.6674 -9.1641 -9.1641 -9.1503 -9.1503 -7.2394 -7.2394 -7.2290 -7.2290 -5.3994 -5.3994 -5.3867 -5.3867 -5.0973 -5.0973 -5.0898 -5.0898 2.1061 2.1061 2.1229 2.1229 2.6225 2.6225 2.6423 2.6423 2.9244 2.9244 2.9729 2.9729 4.7931 4.7931 4.7996 4.7996 9.9010 9.9010 9.9508 9.9508 10.2308 10.2308 10.3367 10.3367 k = 0.0000 0.5000-0.0000 ( 4970 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1574 -9.1574 -9.1574 -9.1574 -7.2342 -7.2342 -7.2342 -7.2342 -5.3931 -5.3931 -5.3931 -5.3931 -5.0934 -5.0934 -5.0934 -5.0934 2.1134 2.1134 2.1134 2.1134 2.6318 2.6318 2.6318 2.6318 2.9490 2.9490 2.9490 2.9490 4.7963 4.7963 4.7963 4.7963 9.9267 9.9267 9.9267 9.9267 10.2822 10.2822 10.2822 10.2822 k = 0.0000 0.5000-0.0000 ( 4970 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1574 -9.1574 -9.1574 -9.1574 -7.2342 -7.2342 -7.2342 -7.2342 -5.3931 -5.3931 -5.3931 -5.3931 -5.0934 -5.0934 -5.0934 -5.0934 2.1134 2.1134 2.1134 2.1134 2.6318 2.6318 2.6318 2.6318 2.9490 2.9490 2.9490 2.9490 4.7963 4.7963 4.7963 4.7963 9.9267 9.9267 9.9267 9.9267 10.2822 10.2822 10.2822 10.2822 k = 0.0139 0.5000-0.0000 ( 4962 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1572 -9.1572 -9.1571 -9.1571 -7.2350 -7.2350 -7.2340 -7.2340 -5.3975 -5.3975 -5.3893 -5.3893 -5.0979 -5.0979 -5.0903 -5.0903 2.1123 2.1123 2.1155 2.1155 2.6318 2.6318 2.6327 2.6327 2.9488 2.9488 2.9497 2.9497 4.7942 4.7942 4.7974 4.7974 9.9165 9.9165 9.9330 9.9330 10.2743 10.2743 10.2939 10.2939 k = 0.0278 0.5000-0.0000 ( 4964 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1563 -9.1563 -9.1561 -9.1561 -7.2364 -7.2364 -7.2345 -7.2345 -5.4023 -5.4023 -5.3861 -5.3861 -5.1036 -5.1036 -5.0883 -5.0883 2.1121 2.1121 2.1184 2.1184 2.6329 2.6329 2.6347 2.6347 2.9493 2.9493 2.9509 2.9509 4.7910 4.7910 4.7973 4.7973 9.9031 9.9031 9.9346 9.9346 10.2712 10.2712 10.3084 10.3084 k = 0.0417 0.5000-0.0000 ( 4970 PWs) bands (ev): -20.6680 -20.6680 -20.6680 -20.6680 -9.1548 -9.1548 -9.1545 -9.1545 -7.2384 -7.2384 -7.2355 -7.2355 -5.4077 -5.4077 -5.3833 -5.3833 -5.1106 -5.1106 -5.0877 -5.0877 2.1127 2.1127 2.1220 2.1220 2.6352 2.6352 2.6377 2.6377 2.9501 2.9501 2.9525 2.9525 4.7868 4.7868 4.7963 4.7963 9.8875 9.8875 9.9313 9.9313 10.2740 10.2740 10.3253 10.3253 k = 0.0556 0.5000-0.0000 ( 4974 PWs) bands (ev): -20.6678 -20.6678 -20.6678 -20.6678 -9.1526 -9.1526 -9.1523 -9.1523 -7.2410 -7.2410 -7.2372 -7.2372 -5.4136 -5.4136 -5.3811 -5.3811 -5.1188 -5.1188 -5.0882 -5.0882 2.1141 2.1141 2.1263 2.1263 2.6387 2.6387 2.6419 2.6419 2.9514 2.9514 2.9546 2.9546 4.7817 4.7817 4.7942 4.7942 9.8702 9.8702 9.9232 9.9232 10.2832 10.2832 10.3445 10.3445 k = 0.0694 0.5000-0.0000 ( 4976 PWs) bands (ev): -20.6675 -20.6675 -20.6675 -20.6675 -9.1499 -9.1499 -9.1495 -9.1495 -7.2441 -7.2441 -7.2394 -7.2394 -5.4200 -5.4200 -5.3795 -5.3795 -5.1281 -5.1281 -5.0900 -5.0900 2.1161 2.1161 2.1311 2.1311 2.6436 2.6436 2.6474 2.6474 2.9530 2.9530 2.9569 2.9569 4.7757 4.7757 4.7912 4.7912 9.8518 9.8518 9.9110 9.9110 10.2988 10.2988 10.3662 10.3662 k = 0.0833 0.5000-0.0000 ( 4972 PWs) bands (ev): -20.6671 -20.6671 -20.6671 -20.6671 -9.1466 -9.1466 -9.1461 -9.1461 -7.2479 -7.2479 -7.2423 -7.2423 -5.4268 -5.4268 -5.3783 -5.3783 -5.1386 -5.1386 -5.0929 -5.0929 2.1186 2.1186 2.1362 2.1362 2.6501 2.6501 2.6543 2.6543 2.9547 2.9547 2.9593 2.9593 4.7691 4.7691 4.7875 4.7875 9.8328 9.8328 9.8956 9.8956 10.3203 10.3203 10.3907 10.3907 k = 0.0972 0.5000-0.0000 ( 4960 PWs) bands (ev): -20.6667 -20.6667 -20.6667 -20.6667 -9.1427 -9.1427 -9.1422 -9.1422 -7.2521 -7.2521 -7.2457 -7.2457 -5.4341 -5.4341 -5.3776 -5.3776 -5.1500 -5.1500 -5.0968 -5.0968 2.1215 2.1215 2.1414 2.1414 2.6583 2.6583 2.6628 2.6628 2.9564 2.9564 2.9617 2.9617 4.7619 4.7619 4.7832 4.7832 9.8136 9.8136 9.8780 9.8780 10.3474 10.3474 10.4186 10.4186 k = 0.1111 0.5000-0.0000 ( 4968 PWs) bands (ev): -20.6662 -20.6662 -20.6662 -20.6662 -9.1383 -9.1383 -9.1377 -9.1377 -7.2569 -7.2569 -7.2497 -7.2497 -5.4417 -5.4417 -5.3774 -5.3774 -5.1624 -5.1624 -5.1018 -5.1018 2.1246 2.1246 2.1465 2.1465 2.6684 2.6684 2.6729 2.6729 2.9579 2.9579 2.9639 2.9639 4.7543 4.7543 4.7783 4.7783 9.7943 9.7943 9.8591 9.8591 10.3796 10.3796 10.4499 10.4499 k = 0.1250 0.5000-0.0000 ( 4962 PWs) bands (ev): -20.6657 -20.6657 -20.6656 -20.6656 -9.1334 -9.1334 -9.1327 -9.1327 -7.2622 -7.2622 -7.2543 -7.2543 -5.4497 -5.4497 -5.3777 -5.3777 -5.1756 -5.1756 -5.1076 -5.1076 2.1278 2.1278 2.1514 2.1514 2.6805 2.6805 2.6848 2.6848 2.9592 2.9592 2.9658 2.9658 4.7466 4.7466 4.7731 4.7731 9.7751 9.7751 9.8393 9.8393 10.4165 10.4165 10.4848 10.4848 k = 0.1389 0.5000-0.0000 ( 4980 PWs) bands (ev): -20.6651 -20.6651 -20.6651 -20.6651 -9.1280 -9.1280 -9.1272 -9.1272 -7.2680 -7.2680 -7.2594 -7.2594 -5.4580 -5.4580 -5.3785 -5.3785 -5.1894 -5.1894 -5.1144 -5.1144 2.1309 2.1309 2.1559 2.1559 2.6945 2.6945 2.6985 2.6985 2.9600 2.9600 2.9673 2.9673 4.7389 4.7389 4.7678 4.7678 9.7562 9.7562 9.8192 9.8192 10.4578 10.4578 10.5236 10.5236 k = 0.1528 0.5000-0.0000 ( 4980 PWs) bands (ev): -20.6644 -20.6644 -20.6644 -20.6644 -9.1222 -9.1222 -9.1213 -9.1213 -7.2742 -7.2742 -7.2649 -7.2649 -5.4666 -5.4666 -5.3798 -5.3798 -5.2039 -5.2039 -5.1218 -5.1218 2.1339 2.1339 2.1599 2.1599 2.7103 2.7103 2.7140 2.7140 2.9602 2.9602 2.9682 2.9682 4.7313 4.7313 4.7625 4.7625 9.7377 9.7377 9.7990 9.7990 10.5034 10.5034 10.5663 10.5663 k = 0.1667 0.5000-0.0000 ( 4968 PWs) bands (ev): -20.6638 -20.6638 -20.6637 -20.6637 -9.1159 -9.1159 -9.1150 -9.1150 -7.2807 -7.2807 -7.2710 -7.2710 -5.4754 -5.4754 -5.3816 -5.3816 -5.2187 -5.2187 -5.1300 -5.1300 2.1367 2.1367 2.1635 2.1635 2.7279 2.7279 2.7311 2.7311 2.9599 2.9599 2.9685 2.9685 4.7242 4.7242 4.7575 4.7575 9.7195 9.7195 9.7788 9.7788 10.5531 10.5531 10.6128 10.6128 k = 0.1806 0.5000-0.0000 ( 4980 PWs) bands (ev): -20.6631 -20.6631 -20.6630 -20.6630 -9.1092 -9.1092 -9.1082 -9.1082 -7.2877 -7.2877 -7.2774 -7.2774 -5.4844 -5.4844 -5.3840 -5.3840 -5.2337 -5.2337 -5.1387 -5.1387 2.1393 2.1393 2.1667 2.1667 2.7469 2.7469 2.7496 2.7496 2.9588 2.9588 2.9683 2.9683 4.7177 4.7177 4.7527 4.7527 9.7017 9.7017 9.7588 9.7588 10.6066 10.6066 10.6631 10.6631 k = 0.1944 0.5000-0.0000 ( 4976 PWs) bands (ev): -20.6623 -20.6623 -20.6623 -20.6623 -9.1022 -9.1022 -9.1012 -9.1012 -7.2950 -7.2950 -7.2843 -7.2843 -5.4935 -5.4935 -5.3870 -5.3870 -5.2487 -5.2487 -5.1479 -5.1479 2.1418 2.1418 2.1693 2.1693 2.7669 2.7669 2.7693 2.7693 2.9571 2.9571 2.9675 2.9675 4.7119 4.7119 4.7485 4.7485 9.6841 9.6841 9.7390 9.7390 10.6640 10.6640 10.7172 10.7172 k = 0.2083 0.5000-0.0000 ( 4976 PWs) bands (ev): -20.6616 -20.6616 -20.6615 -20.6615 -9.0949 -9.0949 -9.0939 -9.0939 -7.3025 -7.3025 -7.2915 -7.2915 -5.5026 -5.5026 -5.3908 -5.3908 -5.2634 -5.2634 -5.1575 -5.1575 2.1440 2.1440 2.1716 2.1716 2.7875 2.7875 2.7898 2.7898 2.9549 2.9549 2.9664 2.9664 4.7069 4.7069 4.7449 4.7449 9.6669 9.6669 9.7194 9.7194 10.7249 10.7249 10.7749 10.7749 k = 0.2222 0.5000-0.0000 ( 4988 PWs) bands (ev): -20.6608 -20.6608 -20.6608 -20.6608 -9.0874 -9.0874 -9.0863 -9.0863 -7.3103 -7.3103 -7.2990 -7.2990 -5.5117 -5.5117 -5.3955 -5.3955 -5.2776 -5.2776 -5.1673 -5.1673 2.1462 2.1462 2.1736 2.1736 2.8079 2.8079 2.8106 2.8106 2.9524 2.9524 2.9654 2.9654 4.7031 4.7031 4.7421 4.7421 9.6499 9.6499 9.7000 9.7000 10.7893 10.7893 10.8361 10.8361 k = 0.2361 0.5000-0.0000 ( 4992 PWs) bands (ev): -20.6600 -20.6600 -20.6600 -20.6600 -9.0797 -9.0797 -9.0785 -9.0785 -7.3182 -7.3182 -7.3068 -7.3068 -5.5208 -5.5208 -5.4013 -5.4013 -5.2908 -5.2908 -5.1774 -5.1774 2.1482 2.1482 2.1754 2.1754 2.8273 2.8273 2.8309 2.8309 2.9502 2.9502 2.9652 2.9652 4.7003 4.7003 4.7401 4.7401 9.6331 9.6331 9.6807 9.6807 10.8569 10.8569 10.9006 10.9006 k = 0.2500 0.5000-0.0000 ( 5000 PWs) bands (ev): -20.6592 -20.6592 -20.6592 -20.6592 -9.0718 -9.0718 -9.0706 -9.0706 -7.3263 -7.3263 -7.3147 -7.3147 -5.5297 -5.5297 -5.4083 -5.4083 -5.3028 -5.3028 -5.1876 -5.1876 2.1504 2.1504 2.1770 2.1770 2.8441 2.8441 2.8493 2.8493 2.9493 2.9493 2.9668 2.9668 4.6988 4.6988 4.7390 4.7390 9.6164 9.6164 9.6616 9.6616 10.9276 10.9276 10.9682 10.9682 k = 0.2639 0.5000-0.0000 ( 4996 PWs) bands (ev): -20.6584 -20.6584 -20.6584 -20.6584 -9.0639 -9.0639 -9.0627 -9.0627 -7.3344 -7.3344 -7.3229 -7.3229 -5.5384 -5.5384 -5.4168 -5.4168 -5.3132 -5.3132 -5.1978 -5.1978 2.1525 2.1525 2.1786 2.1786 2.8568 2.8568 2.8639 2.8639 2.9515 2.9515 2.9715 2.9715 4.6985 4.6985 4.7388 4.7388 9.5999 9.5999 9.6426 9.6426 11.0010 11.0010 11.0387 11.0387 k = 0.2778 0.5000-0.0000 ( 4992 PWs) bands (ev): -20.6576 -20.6576 -20.6576 -20.6576 -9.0559 -9.0559 -9.0547 -9.0547 -7.3425 -7.3425 -7.3310 -7.3310 -5.5469 -5.5469 -5.4266 -5.4266 -5.3220 -5.3220 -5.2080 -5.2080 2.1548 2.1548 2.1802 2.1802 2.8641 2.8641 2.8724 2.8724 2.9590 2.9590 2.9806 2.9806 4.6994 4.6994 4.7395 4.7395 9.5836 9.5836 9.6238 9.6238 11.0768 11.0768 11.1116 11.1116 k = 0.2917 0.5000-0.0000 ( 4986 PWs) bands (ev): -20.6568 -20.6568 -20.6568 -20.6568 -9.0480 -9.0480 -9.0468 -9.0468 -7.3505 -7.3505 -7.3392 -7.3392 -5.5550 -5.5550 -5.4378 -5.4378 -5.3292 -5.3292 -5.2181 -5.2181 2.1573 2.1573 2.1819 2.1819 2.8659 2.8659 2.8741 2.8741 2.9720 2.9720 2.9939 2.9939 4.7015 4.7015 4.7412 4.7412 9.5675 9.5675 9.6051 9.6051 11.1548 11.1548 11.1868 11.1868 k = 0.3056 0.5000-0.0000 ( 4982 PWs) bands (ev): -20.6560 -20.6560 -20.6560 -20.6560 -9.0402 -9.0402 -9.0390 -9.0390 -7.3584 -7.3584 -7.3474 -7.3474 -5.5627 -5.5627 -5.4499 -5.4499 -5.3348 -5.3348 -5.2280 -5.2280 2.1599 2.1599 2.1836 2.1836 2.8634 2.8634 2.8708 2.8708 2.9890 2.9890 3.0101 3.0101 4.7048 4.7048 4.7436 4.7436 9.5515 9.5515 9.5867 9.5867 11.2344 11.2344 11.2638 11.2638 k = 0.3194 0.5000-0.0000 ( 4982 PWs) bands (ev): -20.6553 -20.6553 -20.6553 -20.6553 -9.0326 -9.0326 -9.0314 -9.0314 -7.3661 -7.3661 -7.3554 -7.3554 -5.5699 -5.5699 -5.4628 -5.4628 -5.3391 -5.3391 -5.2377 -5.2377 2.1628 2.1628 2.1855 2.1855 2.8578 2.8578 2.8644 2.8644 3.0078 3.0078 3.0278 3.0278 4.7092 4.7092 4.7468 4.7468 9.5359 9.5359 9.5685 9.5685 11.3153 11.3153 11.3422 11.3422 k = 0.3333 0.5000-0.0000 ( 4998 PWs) bands (ev): -20.6546 -20.6546 -20.6546 -20.6546 -9.0252 -9.0252 -9.0240 -9.0240 -7.3735 -7.3735 -7.3633 -7.3633 -5.5767 -5.5767 -5.4760 -5.4760 -5.3422 -5.3422 -5.2471 -5.2471 2.1658 2.1658 2.1874 2.1874 2.8503 2.8503 2.8562 2.8562 3.0270 3.0270 3.0460 3.0460 4.7145 4.7145 4.7505 4.7505 9.5207 9.5207 9.5508 9.5508 11.3969 11.3969 11.4216 11.4216 k = 0.3472 0.5000-0.0000 ( 4998 PWs) bands (ev): -20.6539 -20.6539 -20.6539 -20.6539 -9.0180 -9.0180 -9.0169 -9.0169 -7.3806 -7.3806 -7.3708 -7.3708 -5.5828 -5.5828 -5.4893 -5.4893 -5.3445 -5.3445 -5.2562 -5.2562 2.1691 2.1691 2.1894 2.1894 2.8416 2.8416 2.8469 2.8469 3.0460 3.0460 3.0638 3.0638 4.7205 4.7205 4.7547 4.7547 9.5061 9.5061 9.5336 9.5336 11.4787 11.4787 11.5013 11.5013 k = 0.3611 0.5000-0.0000 ( 4998 PWs) bands (ev): -20.6533 -20.6533 -20.6533 -20.6533 -9.0113 -9.0113 -9.0102 -9.0102 -7.3872 -7.3872 -7.3781 -7.3781 -5.5883 -5.5883 -5.5024 -5.5024 -5.3459 -5.3459 -5.2650 -5.2650 2.1725 2.1725 2.1915 2.1915 2.8323 2.8323 2.8372 2.8372 3.0642 3.0642 3.0808 3.0808 4.7271 4.7271 4.7592 4.7592 9.4920 9.4920 9.5171 9.5171 11.5600 11.5600 11.5810 11.5810 k = 0.3750 0.5000-0.0000 ( 5004 PWs) bands (ev): -20.6527 -20.6527 -20.6527 -20.6527 -9.0049 -9.0049 -9.0039 -9.0039 -7.3934 -7.3934 -7.3850 -7.3850 -5.5930 -5.5930 -5.5151 -5.5151 -5.3466 -5.3466 -5.2734 -5.2734 2.1760 2.1760 2.1936 2.1936 2.8228 2.8228 2.8273 2.8273 3.0812 3.0812 3.0966 3.0966 4.7341 4.7341 4.7639 4.7639 9.4788 9.4788 9.5013 9.5013 11.6402 11.6402 11.6600 11.6600 k = 0.3889 0.5000-0.0000 ( 5016 PWs) bands (ev): -20.6522 -20.6522 -20.6521 -20.6521 -8.9991 -8.9991 -8.9981 -8.9981 -7.3991 -7.3991 -7.3914 -7.3914 -5.5969 -5.5969 -5.5274 -5.5274 -5.3467 -5.3467 -5.2813 -5.2813 2.1796 2.1796 2.1957 2.1957 2.8135 2.8135 2.8176 2.8176 3.0970 3.0970 3.1110 3.1110 4.7414 4.7414 4.7684 4.7684 9.4666 9.4666 9.4866 9.4866 11.7187 11.7187 11.7377 11.7377 k = 0.4028 0.5000-0.0000 ( 5012 PWs) bands (ev): -20.6517 -20.6517 -20.6517 -20.6517 -8.9937 -8.9937 -8.9929 -8.9929 -7.4042 -7.4042 -7.3973 -7.3973 -5.6001 -5.6001 -5.5389 -5.5389 -5.3462 -5.3462 -5.2889 -5.2889 2.1832 2.1832 2.1976 2.1976 2.8046 2.8046 2.8083 2.8083 3.1112 3.1112 3.1238 3.1238 4.7486 4.7486 4.7728 4.7728 9.4555 9.4555 9.4729 9.4729 11.7946 11.7946 11.8134 11.8134 k = 0.4167 0.5000-0.0000 ( 5000 PWs) bands (ev): -20.6512 -20.6512 -20.6512 -20.6512 -8.9890 -8.9890 -8.9882 -8.9882 -7.4086 -7.4086 -7.4026 -7.4026 -5.6023 -5.6023 -5.5497 -5.5497 -5.3452 -5.3452 -5.2960 -5.2960 2.1867 2.1867 2.1993 2.1993 2.7963 2.7963 2.7997 2.7997 3.1239 3.1239 3.1349 3.1349 4.7556 4.7556 4.7767 4.7767 9.4456 9.4456 9.4606 9.4606 11.8671 11.8671 11.8864 11.8864 k = 0.4306 0.5000-0.0000 ( 5000 PWs) bands (ev): -20.6509 -20.6509 -20.6509 -20.6509 -8.9849 -8.9849 -8.9842 -8.9842 -7.4123 -7.4123 -7.4073 -7.4073 -5.6036 -5.6036 -5.5597 -5.5597 -5.3437 -5.3437 -5.3027 -5.3027 2.1900 2.1900 2.2007 2.2007 2.7890 2.7890 2.7919 2.7919 3.1349 3.1349 3.1442 3.1442 4.7622 4.7622 4.7801 4.7801 9.4372 9.4372 9.4496 9.4496 11.9350 11.9350 11.9556 11.9556 k = 0.4444 0.5000-0.0000 ( 5000 PWs) bands (ev): -20.6506 -20.6506 -20.6505 -20.6505 -8.9814 -8.9814 -8.9809 -8.9809 -7.4154 -7.4154 -7.4112 -7.4112 -5.6039 -5.6039 -5.5687 -5.5687 -5.3417 -5.3417 -5.3089 -5.3089 2.1931 2.1931 2.2018 2.2018 2.7828 2.7828 2.7853 2.7853 3.1441 3.1441 3.1517 3.1517 4.7682 4.7682 4.7827 4.7827 9.4303 9.4303 9.4402 9.4402 11.9966 11.9966 12.0195 12.0195 k = 0.4583 0.5000-0.0000 ( 5008 PWs) bands (ev): -20.6503 -20.6503 -20.6503 -20.6503 -8.9787 -8.9787 -8.9783 -8.9783 -7.4176 -7.4176 -7.4145 -7.4145 -5.6032 -5.6032 -5.5768 -5.5768 -5.3393 -5.3393 -5.3146 -5.3146 2.1959 2.1959 2.2025 2.2025 2.7779 2.7779 2.7798 2.7798 3.1516 3.1516 3.1573 3.1573 4.7735 4.7735 4.7844 4.7844 9.4251 9.4251 9.4325 9.4325 12.0495 12.0495 12.0744 12.0744 k = 0.4722 0.5000-0.0000 ( 5008 PWs) bands (ev): -20.6501 -20.6501 -20.6501 -20.6501 -8.9767 -8.9767 -8.9764 -8.9764 -7.4191 -7.4191 -7.4170 -7.4170 -5.6014 -5.6014 -5.5838 -5.5838 -5.3363 -5.3363 -5.3199 -5.3199 2.1982 2.1982 2.2027 2.2027 2.7744 2.7744 2.7757 2.7757 3.1572 3.1572 3.1610 3.1610 4.7779 4.7779 4.7852 4.7852 9.4216 9.4216 9.4266 9.4266 12.0903 12.0903 12.1130 12.1130 k = 0.4861 0.5000-0.0000 ( 5016 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9755 -8.9755 -8.9753 -8.9753 -7.4198 -7.4198 -7.4188 -7.4188 -5.5986 -5.5986 -5.5898 -5.5898 -5.3329 -5.3329 -5.3247 -5.3247 2.2001 2.2001 2.2024 2.2024 2.7724 2.7724 2.7730 2.7730 3.1610 3.1610 3.1629 3.1629 4.7813 4.7813 4.7850 4.7850 9.4201 9.4201 9.4225 9.4225 12.1172 12.1172 12.1301 12.1301 k = 0.5000 0.5000-0.0000 ( 5008 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9750 -8.9750 -8.9750 -8.9750 -7.4197 -7.4197 -7.4197 -7.4197 -5.5948 -5.5948 -5.5948 -5.5948 -5.3290 -5.3290 -5.3290 -5.3290 2.2015 2.2015 2.2015 2.2015 2.7719 2.7719 2.7719 2.7719 3.1629 3.1629 3.1629 3.1629 4.7837 4.7837 4.7837 4.7837 9.4203 9.4203 9.4203 9.4203 12.1303 12.1303 12.1303 12.1303 k = 0.5000 0.5000-0.0000 ( 5008 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9750 -8.9750 -8.9750 -8.9750 -7.4197 -7.4197 -7.4197 -7.4197 -5.5948 -5.5948 -5.5948 -5.5948 -5.3290 -5.3290 -5.3290 -5.3290 2.2015 2.2015 2.2015 2.2015 2.7719 2.7719 2.7719 2.7719 3.1629 3.1629 3.1629 3.1629 4.7837 4.7837 4.7837 4.7837 9.4203 9.4203 9.4203 9.4203 12.1303 12.1303 12.1303 12.1303 k = 0.4902 0.4902-0.0000 ( 5016 PWs) bands (ev): -20.6501 -20.6501 -20.6500 -20.6500 -8.9756 -8.9756 -8.9752 -8.9752 -7.4198 -7.4198 -7.4188 -7.4188 -5.5986 -5.5986 -5.5898 -5.5898 -5.3329 -5.3329 -5.3247 -5.3247 2.2000 2.2000 2.2025 2.2025 2.7723 2.7723 2.7732 2.7732 3.1606 3.1606 3.1633 3.1633 4.7812 4.7812 4.7851 4.7851 9.4198 9.4198 9.4228 9.4228 12.1176 12.1176 12.1303 12.1303 k = 0.4804 0.4804-0.0000 ( 5012 PWs) bands (ev): -20.6502 -20.6502 -20.6500 -20.6500 -8.9773 -8.9773 -8.9757 -8.9757 -7.4192 -7.4192 -7.4170 -7.4170 -5.6015 -5.6015 -5.5838 -5.5838 -5.3363 -5.3363 -5.3199 -5.3199 2.1972 2.1972 2.2038 2.2038 2.7736 2.7736 2.7764 2.7764 3.1550 3.1550 3.1633 3.1633 4.7770 4.7770 4.7861 4.7861 9.4197 9.4197 9.4285 9.4285 12.0940 12.0940 12.1165 12.1165 k = 0.4706 0.4706-0.0000 ( 4996 PWs) bands (ev): -20.6505 -20.6505 -20.6501 -20.6501 -8.9802 -8.9802 -8.9767 -8.9767 -7.4179 -7.4179 -7.4143 -7.4143 -5.6033 -5.6033 -5.5768 -5.5768 -5.3391 -5.3391 -5.3147 -5.3147 2.1929 2.1929 2.2057 2.2057 2.7760 2.7760 2.7815 2.7815 3.1459 3.1459 3.1633 3.1633 4.7709 4.7709 4.7871 4.7871 9.4199 9.4199 9.4375 9.4375 12.0612 12.0612 12.0876 12.0876 k = 0.4608 0.4608-0.0000 ( 4992 PWs) bands (ev): -20.6509 -20.6509 -20.6502 -20.6502 -8.9842 -8.9842 -8.9779 -8.9779 -7.4160 -7.4160 -7.4107 -7.4107 -5.6041 -5.6041 -5.5686 -5.5686 -5.3414 -5.3414 -5.3092 -5.3092 2.1873 2.1873 2.2083 2.2083 2.7792 2.7792 2.7882 2.7882 3.1333 3.1333 3.1632 3.1632 4.7627 4.7627 4.7882 4.7882 9.4202 9.4202 9.4496 9.4496 12.0191 12.0191 12.0379 12.0379 k = 0.4510 0.4510-0.0000 ( 4996 PWs) bands (ev): -20.6514 -20.6514 -20.6503 -20.6503 -8.9892 -8.9892 -8.9795 -8.9795 -7.4135 -7.4135 -7.4063 -7.4063 -5.6041 -5.6041 -5.5595 -5.5595 -5.3431 -5.3431 -5.3032 -5.3032 2.1806 2.1806 2.2116 2.2116 2.7833 2.7833 2.7960 2.7960 3.1176 3.1176 3.1631 3.1631 4.7527 4.7527 4.7896 4.7896 9.4207 9.4207 9.4643 9.4643 11.9671 11.9671 11.9806 11.9806 k = 0.4412 0.4412-0.0000 ( 5000 PWs) bands (ev): -20.6520 -20.6520 -20.6505 -20.6505 -8.9952 -8.9952 -8.9814 -8.9814 -7.4106 -7.4106 -7.4011 -7.4011 -5.6032 -5.6032 -5.5495 -5.5495 -5.3442 -5.3442 -5.2969 -5.2969 2.1732 2.1732 2.2155 2.2155 2.7882 2.7882 2.8046 2.8046 3.0989 3.0989 3.1630 3.1630 4.7411 4.7411 4.7912 4.7912 9.4214 9.4214 9.4811 9.4811 11.9065 11.9065 11.9242 11.9242 k = 0.4314 0.4314-0.0000 ( 5004 PWs) bands (ev): -20.6527 -20.6527 -20.6506 -20.6506 -9.0020 -9.0020 -8.9835 -8.9835 -7.4072 -7.4072 -7.3951 -7.3951 -5.6016 -5.6016 -5.5385 -5.5385 -5.3445 -5.3445 -5.2903 -5.2903 2.1654 2.1654 2.2202 2.2202 2.7939 2.7939 2.8134 2.8134 3.0777 3.0777 3.1629 3.1629 4.7282 4.7282 4.7931 4.7931 9.4226 9.4226 9.4993 9.4993 11.8375 11.8375 11.8722 11.8722 k = 0.4216 0.4216-0.0000 ( 5004 PWs) bands (ev): -20.6536 -20.6536 -20.6508 -20.6508 -9.0096 -9.0096 -8.9857 -8.9857 -7.4033 -7.4033 -7.3884 -7.3884 -5.5992 -5.5992 -5.5269 -5.5269 -5.3441 -5.3441 -5.2834 -5.2834 2.1575 2.1575 2.2255 2.2255 2.8003 2.8003 2.8217 2.8217 3.0544 3.0544 3.1628 3.1628 4.7143 4.7143 4.7953 4.7953 9.4243 9.4243 9.5182 9.5182 11.7607 11.7607 11.8265 11.8265 k = 0.4118 0.4118-0.0000 ( 5012 PWs) bands (ev): -20.6545 -20.6545 -20.6510 -20.6510 -9.0179 -9.0179 -8.9881 -8.9881 -7.3992 -7.3992 -7.3811 -7.3811 -5.5963 -5.5963 -5.5146 -5.5146 -5.3428 -5.3428 -5.2762 -5.2762 2.1499 2.1499 2.2315 2.2315 2.8072 2.8072 2.8292 2.8292 3.0296 3.0296 3.1628 3.1628 4.6998 4.6998 4.7977 4.7977 9.4267 9.4267 9.5370 9.5370 11.6775 11.6775 11.7873 11.7873 k = 0.4020 0.4020-0.0000 ( 5002 PWs) bands (ev): -20.6555 -20.6555 -20.6513 -20.6513 -9.0268 -9.0268 -8.9905 -8.9905 -7.3948 -7.3948 -7.3733 -7.3733 -5.5929 -5.5929 -5.5019 -5.5019 -5.3405 -5.3405 -5.2689 -5.2689 2.1427 2.1427 2.2381 2.2381 2.8140 2.8140 2.8353 2.8353 3.0042 3.0042 3.1628 3.1628 4.6851 4.6851 4.8005 4.8005 9.4300 9.4300 9.5550 9.5550 11.5892 11.5892 11.7545 11.7545 k = 0.3922 0.3922-0.0000 ( 5000 PWs) bands (ev): -20.6566 -20.6566 -20.6515 -20.6515 -9.0361 -9.0361 -8.9930 -8.9930 -7.3903 -7.3903 -7.3650 -7.3650 -5.5891 -5.5891 -5.4889 -5.4889 -5.3371 -5.3371 -5.2614 -5.2614 2.1363 2.1363 2.2453 2.2453 2.8196 2.8196 2.8401 2.8401 2.9791 2.9791 3.1629 3.1629 4.6706 4.6706 4.8035 4.8035 9.4344 9.4344 9.5713 9.5713 11.4969 11.4969 11.7269 11.7269 k = 0.3824 0.3824-0.0000 ( 4996 PWs) bands (ev): -20.6578 -20.6578 -20.6518 -20.6518 -9.0458 -9.0458 -8.9954 -8.9954 -7.3856 -7.3856 -7.3564 -7.3564 -5.5849 -5.5849 -5.4758 -5.4758 -5.3325 -5.3325 -5.2538 -5.2538 2.1309 2.1309 2.2532 2.2532 2.8209 2.8209 2.8450 2.8450 2.9561 2.9561 3.1631 3.1631 4.6565 4.6565 4.8068 4.8068 9.4403 9.4403 9.5855 9.5855 11.4013 11.4013 11.7014 11.7014 k = 0.3725 0.3725-0.0000 ( 4992 PWs) bands (ev): -20.6591 -20.6591 -20.6521 -20.6521 -9.0558 -9.0558 -8.9976 -8.9976 -7.3808 -7.3808 -7.3474 -7.3474 -5.5805 -5.5805 -5.4630 -5.4630 -5.3266 -5.3266 -5.2461 -5.2461 2.1267 2.1267 2.2616 2.2616 2.8145 2.8145 2.8515 2.8515 2.9370 2.9370 3.1634 3.1634 4.6432 4.6432 4.8104 4.8104 9.4479 9.4479 9.5969 9.5969 11.3034 11.3034 11.6715 11.6715 k = 0.3627 0.3627-0.0000 ( 4984 PWs) bands (ev): -20.6605 -20.6605 -20.6525 -20.6525 -9.0660 -9.0660 -8.9997 -8.9997 -7.3761 -7.3761 -7.3382 -7.3382 -5.5758 -5.5758 -5.4505 -5.4505 -5.3193 -5.3193 -5.2385 -5.2385 2.1239 2.1239 2.2706 2.2706 2.7999 2.7999 2.8586 2.8586 2.9234 2.9234 3.1639 3.1639 4.6311 4.6311 4.8142 4.8142 9.4575 9.4575 9.6054 9.6054 11.2039 11.2039 11.6274 11.6274 k = 0.3529 0.3529-0.0000 ( 4985 PWs) bands (ev): -20.6620 -20.6620 -20.6528 -20.6528 -9.0762 -9.0762 -9.0015 -9.0015 -7.3713 -7.3713 -7.3289 -7.3289 -5.5711 -5.5711 -5.4385 -5.4385 -5.3106 -5.3106 -5.2309 -5.2309 2.1226 2.1226 2.2801 2.2801 2.7785 2.7785 2.8641 2.8641 2.9162 2.9162 3.1644 3.1644 4.6202 4.6202 4.8182 4.8182 9.4692 9.4692 9.6108 9.6108 11.1035 11.1035 11.5615 11.5615 k = 0.3431 0.3431-0.0000 ( 4989 PWs) bands (ev): -20.6635 -20.6635 -20.6532 -20.6532 -9.0863 -9.0863 -9.0031 -9.0031 -7.3667 -7.3667 -7.3195 -7.3195 -5.5662 -5.5662 -5.4271 -5.4271 -5.3006 -5.3006 -5.2234 -5.2234 2.1232 2.1232 2.2901 2.2901 2.7528 2.7528 2.8652 2.8652 2.9159 2.9159 3.1652 3.1652 4.6107 4.6107 4.8224 4.8224 9.4834 9.4834 9.6133 9.6133 11.0028 11.0028 11.4753 11.4753 k = 0.3333 0.3333-0.0000 ( 4979 PWs) bands (ev): -20.6651 -20.6651 -20.6536 -20.6536 -9.0964 -9.0964 -9.0043 -9.0043 -7.3623 -7.3623 -7.3100 -7.3100 -5.5614 -5.5614 -5.4164 -5.4164 -5.2894 -5.2894 -5.2160 -5.2160 2.1256 2.1256 2.3006 2.3006 2.7247 2.7247 2.8609 2.8609 2.9219 2.9219 3.1662 3.1662 4.6028 4.6028 4.8269 4.8269 9.5001 9.5001 9.6132 9.6132 10.9023 10.9023 11.3759 11.3759 k = 0.3235 0.3235-0.0000 ( 4991 PWs) bands (ev): -20.6667 -20.6667 -20.6540 -20.6540 -9.1063 -9.1063 -9.0050 -9.0050 -7.3580 -7.3580 -7.3006 -7.3006 -5.5565 -5.5565 -5.4064 -5.4064 -5.2773 -5.2773 -5.2088 -5.2088 2.1299 2.1299 2.3115 2.3115 2.6958 2.6958 2.8521 2.8521 2.9319 2.9319 3.1674 3.1674 4.5964 4.5964 4.8314 4.8314 9.5194 9.5194 9.6112 9.6112 10.8027 10.8027 11.2698 11.2698 k = 0.3137 0.3137-0.0000 ( 4985 PWs) bands (ev): -20.6685 -20.6685 -20.6544 -20.6544 -9.1159 -9.1159 -9.0054 -9.0054 -7.3539 -7.3539 -7.2913 -7.2913 -5.5516 -5.5516 -5.3968 -5.3968 -5.2646 -5.2646 -5.2016 -5.2016 2.1365 2.1365 2.3228 2.3228 2.6669 2.6669 2.8402 2.8402 2.9440 2.9440 3.1689 3.1689 4.5914 4.5914 4.8360 4.8360 9.5405 9.5405 9.6085 9.6085 10.7045 10.7045 11.1608 11.1608 k = 0.3039 0.3039-0.0000 ( 4983 PWs) bands (ev): -20.6702 -20.6702 -20.6549 -20.6549 -9.1253 -9.1253 -9.0052 -9.0052 -7.3500 -7.3500 -7.2822 -7.2822 -5.5468 -5.5468 -5.3877 -5.3877 -5.2519 -5.2519 -5.1946 -5.1946 2.1452 2.1452 2.3345 2.3345 2.6387 2.6387 2.8258 2.8258 2.9573 2.9573 3.1706 3.1706 4.5877 4.5877 4.8406 4.8406 9.5606 9.5606 9.6086 9.6086 10.6080 10.6080 11.0512 11.0512 k = 0.2941 0.2941-0.0000 ( 4981 PWs) bands (ev): -20.6720 -20.6720 -20.6553 -20.6553 -9.1342 -9.1342 -9.0046 -9.0046 -7.3464 -7.3464 -7.2733 -7.2733 -5.5419 -5.5419 -5.3789 -5.3789 -5.2395 -5.2395 -5.1874 -5.1874 2.1562 2.1562 2.3464 2.3464 2.6117 2.6117 2.8093 2.8093 2.9711 2.9711 3.1726 3.1726 4.5852 4.5852 4.8452 4.8452 9.5712 9.5712 9.6206 9.6206 10.5139 10.5139 10.9421 10.9421 k = 0.2843 0.2843-0.0000 ( 4973 PWs) bands (ev): -20.6738 -20.6738 -20.6558 -20.6558 -9.1428 -9.1428 -9.0034 -9.0034 -7.3430 -7.3430 -7.2647 -7.2647 -5.5371 -5.5371 -5.3704 -5.3704 -5.2280 -5.2280 -5.1799 -5.1799 2.1696 2.1696 2.3586 2.3586 2.5864 2.5864 2.7910 2.7910 2.9852 2.9852 3.1750 3.1750 4.5836 4.5836 4.8497 4.8497 9.5700 9.5700 9.6475 9.6475 10.4225 10.4225 10.8344 10.8344 k = 0.2745 0.2745-0.0000 ( 4979 PWs) bands (ev): -20.6757 -20.6757 -20.6563 -20.6563 -9.1509 -9.1509 -9.0016 -9.0016 -7.3399 -7.3399 -7.2564 -7.2564 -5.5322 -5.5322 -5.3621 -5.3621 -5.2178 -5.2178 -5.1719 -5.1719 2.1854 2.1854 2.3709 2.3709 2.5631 2.5631 2.7713 2.7713 2.9994 2.9994 3.1777 3.1777 4.5827 4.5827 4.8540 4.8540 9.5643 9.5643 9.6822 9.6822 10.3342 10.3342 10.7286 10.7286 k = 0.2647 0.2647-0.0000 ( 4979 PWs) bands (ev): -20.6776 -20.6776 -20.6568 -20.6568 -9.1585 -9.1585 -8.9993 -8.9993 -7.3371 -7.3371 -7.2485 -7.2485 -5.5274 -5.5274 -5.3540 -5.3540 -5.2094 -5.2094 -5.1633 -5.1633 2.2037 2.2037 2.3831 2.3831 2.5421 2.5421 2.7505 2.7505 3.0134 3.0134 3.1807 3.1807 4.5821 4.5821 4.8582 4.8582 9.5576 9.5576 9.7217 9.7217 10.2495 10.2495 10.6246 10.6246 k = 0.2549 0.2549-0.0000 ( 4971 PWs) bands (ev): -20.6795 -20.6795 -20.6573 -20.6573 -9.1657 -9.1657 -8.9964 -8.9964 -7.3345 -7.3345 -7.2409 -7.2409 -5.5225 -5.5225 -5.3461 -5.3461 -5.2027 -5.2027 -5.1542 -5.1542 2.2243 2.2243 2.3951 2.3951 2.5238 2.5238 2.7289 2.7289 3.0271 3.0271 3.1841 3.1841 4.5817 4.5817 4.8620 4.8620 9.5512 9.5512 9.7649 9.7649 10.1687 10.1687 10.5223 10.5223 k = 0.2451 0.2451-0.0000 ( 4971 PWs) bands (ev): -20.6814 -20.6814 -20.6578 -20.6578 -9.1723 -9.1723 -8.9930 -8.9930 -7.3321 -7.3321 -7.2339 -7.2339 -5.5176 -5.5176 -5.3384 -5.3384 -5.1977 -5.1977 -5.1450 -5.1450 2.2473 2.2473 2.4064 2.4064 2.5087 2.5087 2.7067 2.7067 3.0403 3.0403 3.1879 3.1879 4.5812 4.5812 4.8655 4.8655 9.5457 9.5457 9.8113 9.8113 10.0924 10.0924 10.4211 10.4211 k = 0.2353 0.2353-0.0000 ( 4975 PWs) bands (ev): -20.6833 -20.6833 -20.6583 -20.6583 -9.1785 -9.1785 -8.9889 -8.9889 -7.3299 -7.3299 -7.2273 -7.2273 -5.5126 -5.5126 -5.3309 -5.3309 -5.1940 -5.1940 -5.1359 -5.1359 2.2725 2.2725 2.4165 2.4165 2.4976 2.4976 2.6846 2.6846 3.0528 3.0528 3.1919 3.1919 4.5801 4.5801 4.8685 4.8685 9.5416 9.5416 9.8601 9.8601 10.0209 10.0209 10.3208 10.3208 k = 0.2255 0.2255-0.0000 ( 4971 PWs) bands (ev): -20.6852 -20.6852 -20.6588 -20.6588 -9.1840 -9.1840 -8.9844 -8.9844 -7.3279 -7.3279 -7.2212 -7.2212 -5.5075 -5.5075 -5.3237 -5.3237 -5.1914 -5.1914 -5.1273 -5.1273 2.2997 2.2997 2.4241 2.4241 2.4915 2.4915 2.6627 2.6627 3.0646 3.0646 3.1962 3.1962 4.5784 4.5784 4.8709 4.8709 9.5391 9.5391 9.9083 9.9083 9.9574 9.9574 10.2219 10.2219 k = 0.2157 0.2157-0.0000 ( 4973 PWs) bands (ev): -20.6871 -20.6871 -20.6593 -20.6593 -9.1891 -9.1891 -8.9793 -8.9793 -7.3261 -7.3261 -7.2157 -7.2157 -5.5024 -5.5024 -5.3169 -5.3169 -5.1896 -5.1896 -5.1195 -5.1195 2.3286 2.3286 2.4285 2.4285 2.4915 2.4915 2.6419 2.6419 3.0755 3.0755 3.2007 3.2007 4.5758 4.5758 4.8728 4.8728 9.5386 9.5386 9.8878 9.8878 9.9689 9.9689 10.1256 10.1256 k = 0.2059 0.2059-0.0000 ( 4975 PWs) bands (ev): -20.6889 -20.6889 -20.6598 -20.6598 -9.1937 -9.1937 -8.9737 -8.9737 -7.3244 -7.3244 -7.2108 -7.2108 -5.4972 -5.4972 -5.3104 -5.3104 -5.1884 -5.1884 -5.1127 -5.1127 2.3583 2.3583 2.4300 2.4300 2.4970 2.4970 2.6229 2.6229 3.0854 3.0854 3.2052 3.2052 4.5720 4.5720 4.8741 4.8741 9.5402 9.5402 9.8330 9.8330 10.0083 10.0083 10.0449 10.0449 k = 0.1961 0.1961-0.0000 ( 4977 PWs) bands (ev): -20.6908 -20.6908 -20.6603 -20.6603 -9.1978 -9.1978 -8.9677 -8.9677 -7.3228 -7.3228 -7.2064 -7.2064 -5.4919 -5.4919 -5.3045 -5.3045 -5.1876 -5.1876 -5.1070 -5.1070 2.3876 2.3876 2.4304 2.4304 2.5063 2.5063 2.6071 2.6071 3.0943 3.0943 3.2098 3.2098 4.5668 4.5668 4.8747 4.8747 9.5442 9.5442 9.7827 9.7827 9.9340 9.9340 10.0616 10.0616 k = 0.1863 0.1863-0.0000 ( 4975 PWs) bands (ev): -20.6926 -20.6926 -20.6608 -20.6608 -9.2014 -9.2014 -8.9612 -8.9612 -7.3213 -7.3213 -7.2027 -7.2027 -5.4865 -5.4865 -5.2992 -5.2992 -5.1871 -5.1871 -5.1024 -5.1024 2.4138 2.4138 2.4314 2.4314 2.5177 2.5177 2.5970 2.5970 3.1021 3.1021 3.2143 3.2143 4.5600 4.5600 4.8746 4.8746 9.5506 9.5506 9.7379 9.7379 9.8466 9.8466 9.9989 9.9989 k = 0.1765 0.1765-0.0000 ( 4983 PWs) bands (ev): -20.6943 -20.6943 -20.6613 -20.6613 -9.2045 -9.2045 -8.9545 -8.9545 -7.3199 -7.3199 -7.1995 -7.1995 -5.4811 -5.4811 -5.2945 -5.2945 -5.1867 -5.1867 -5.0990 -5.0990 2.4302 2.4302 2.4364 2.4364 2.5305 2.5305 2.5967 2.5967 3.1087 3.1087 3.2185 3.2185 4.5516 4.5516 4.8737 4.8737 9.5593 9.5593 9.6979 9.6979 9.7635 9.7635 9.9398 9.9398 k = 0.1667 0.1667-0.0000 ( 4979 PWs) bands (ev): -20.6960 -20.6960 -20.6617 -20.6617 -9.2073 -9.2073 -8.9474 -8.9474 -7.3186 -7.3186 -7.1970 -7.1970 -5.4756 -5.4756 -5.2905 -5.2905 -5.1862 -5.1862 -5.0968 -5.0968 2.4347 2.4347 2.4441 2.4441 2.5441 2.5441 2.6099 2.6099 3.1142 3.1142 3.2224 3.2224 4.5413 4.5413 4.8721 4.8721 9.5697 9.5697 9.6549 9.6549 9.6942 9.6942 9.8860 9.8860 k = 0.1569 0.1569-0.0000 ( 4981 PWs) bands (ev): -20.6977 -20.6977 -20.6622 -20.6622 -9.2096 -9.2096 -8.9401 -8.9401 -7.3172 -7.3172 -7.1951 -7.1951 -5.4701 -5.4701 -5.2873 -5.2873 -5.1856 -5.1856 -5.0958 -5.0958 2.4359 2.4359 2.4463 2.4463 2.5581 2.5581 2.6363 2.6363 3.1185 3.1185 3.2260 3.2260 4.5291 4.5291 4.8698 4.8698 9.5752 9.5752 9.5952 9.5952 9.6595 9.6595 9.8375 9.8375 k = 0.1471 0.1471-0.0000 ( 4969 PWs) bands (ev): -20.6992 -20.6992 -20.6626 -20.6626 -9.2115 -9.2115 -8.9326 -8.9326 -7.3158 -7.3158 -7.1938 -7.1938 -5.4646 -5.4646 -5.2850 -5.2850 -5.1846 -5.1846 -5.0958 -5.0958 2.4291 2.4291 2.4517 2.4517 2.5721 2.5721 2.6720 2.6720 3.1215 3.1215 3.2292 3.2292 4.5149 4.5149 4.8668 4.8668 9.5146 9.5146 9.5921 9.5921 9.6472 9.6472 9.7948 9.7948 k = 0.1373 0.1373-0.0000 ( 4961 PWs) bands (ev): -20.7007 -20.7007 -20.6631 -20.6631 -9.2131 -9.2131 -8.9251 -8.9251 -7.3144 -7.3144 -7.1930 -7.1930 -5.4591 -5.4591 -5.2834 -5.2834 -5.1834 -5.1834 -5.0968 -5.0968 2.4175 2.4175 2.4605 2.4605 2.5861 2.5861 2.7133 2.7133 3.1231 3.1231 3.2320 3.2320 4.4988 4.4988 4.8632 4.8632 9.4450 9.4450 9.5942 9.5942 9.6506 9.6506 9.7590 9.7590 k = 0.1275 0.1275-0.0000 ( 4969 PWs) bands (ev): -20.7022 -20.7022 -20.6635 -20.6635 -9.2144 -9.2144 -8.9176 -8.9176 -7.3130 -7.3130 -7.1928 -7.1928 -5.4537 -5.4537 -5.2825 -5.2825 -5.1819 -5.1819 -5.0988 -5.0988 2.4042 2.4042 2.4712 2.4712 2.5999 2.5999 2.7577 2.7577 3.1234 3.1234 3.2346 3.2346 4.4807 4.4807 4.8590 4.8590 9.3785 9.3785 9.5947 9.5947 9.6594 9.6594 9.7350 9.7350 k = 0.1176 0.1176-0.0000 ( 4971 PWs) bands (ev): -20.7035 -20.7035 -20.6639 -20.6639 -9.2155 -9.2155 -8.9102 -8.9102 -7.3115 -7.3115 -7.1931 -7.1931 -5.4483 -5.4483 -5.2821 -5.2821 -5.1800 -5.1800 -5.1015 -5.1015 2.3907 2.3907 2.4835 2.4835 2.6136 2.6136 2.8037 2.8037 3.1224 3.1224 3.2370 3.2370 4.4608 4.4608 4.8544 4.8544 9.3160 9.3160 9.5985 9.5985 9.6559 9.6559 9.7346 9.7346 k = 0.1078 0.1078-0.0000 ( 4971 PWs) bands (ev): -20.7048 -20.7048 -20.6642 -20.6642 -9.2163 -9.2163 -8.9029 -8.9029 -7.3100 -7.3100 -7.1939 -7.1939 -5.4431 -5.4431 -5.2823 -5.2823 -5.1780 -5.1780 -5.1049 -5.1049 2.3774 2.3774 2.4969 2.4969 2.6271 2.6271 2.8500 2.8500 3.1202 3.1202 3.2394 3.2394 4.4392 4.4392 4.8495 4.8495 9.2579 9.2579 9.6074 9.6074 9.6391 9.6391 9.7564 9.7564 k = 0.0980 0.0980-0.0000 ( 4969 PWs) bands (ev): -20.7060 -20.7060 -20.6646 -20.6646 -9.2169 -9.2169 -8.8959 -8.8959 -7.3084 -7.3084 -7.1950 -7.1950 -5.4381 -5.4381 -5.2828 -5.2828 -5.1760 -5.1760 -5.1089 -5.1089 2.3648 2.3648 2.5112 2.5112 2.6404 2.6404 2.8954 2.8954 3.1174 3.1174 3.2418 3.2418 4.4162 4.4162 4.8443 4.8443 9.2042 9.2042 9.6143 9.6143 9.6275 9.6275 9.7882 9.7882 k = 0.0882 0.0882-0.0000 ( 4957 PWs) bands (ev): -20.7071 -20.7071 -20.6649 -20.6649 -9.2173 -9.2173 -8.8892 -8.8892 -7.3068 -7.3068 -7.1964 -7.1964 -5.4333 -5.4333 -5.2835 -5.2835 -5.1739 -5.1739 -5.1131 -5.1131 2.3531 2.3531 2.5260 2.5260 2.6536 2.6536 2.9381 2.9381 3.1150 3.1150 3.2444 3.2444 4.3921 4.3921 4.8390 4.8390 9.1553 9.1553 9.5980 9.5980 9.6466 9.6466 9.8248 9.8248 k = 0.0784 0.0784-0.0000 ( 4961 PWs) bands (ev): -20.7080 -20.7080 -20.6652 -20.6652 -9.2176 -9.2176 -8.8830 -8.8830 -7.3051 -7.3051 -7.1981 -7.1981 -5.4288 -5.4288 -5.2843 -5.2843 -5.1719 -5.1719 -5.1175 -5.1175 2.3424 2.3424 2.5408 2.5408 2.6665 2.6665 2.9753 2.9753 3.1151 3.1151 3.2474 3.2474 4.3672 4.3672 4.8338 4.8338 9.1111 9.1111 9.5815 9.5815 9.6745 9.6745 9.8642 9.8642 k = 0.0686 0.0686-0.0000 ( 4949 PWs) bands (ev): -20.7089 -20.7089 -20.6654 -20.6654 -9.2177 -9.2177 -8.8773 -8.8773 -7.3035 -7.3035 -7.2000 -7.2000 -5.4246 -5.4246 -5.2850 -5.2850 -5.1701 -5.1701 -5.1219 -5.1219 2.3329 2.3329 2.5553 2.5553 2.6793 2.6793 3.0026 3.0026 3.1214 3.1214 3.2508 3.2508 4.3422 4.3422 4.8287 4.8287 9.0719 9.0719 9.5671 9.5671 9.7089 9.7089 9.9050 9.9050 k = 0.0588 0.0588-0.0000 ( 4953 PWs) bands (ev): -20.7097 -20.7097 -20.6656 -20.6656 -9.2178 -9.2178 -8.8722 -8.8722 -7.3019 -7.3019 -7.2019 -7.2019 -5.4209 -5.4209 -5.2857 -5.2857 -5.1686 -5.1686 -5.1261 -5.1261 2.3245 2.3245 2.5689 2.5689 2.6917 2.6917 3.0163 3.0163 3.1367 3.1367 3.2550 3.2550 4.3177 4.3177 4.8240 4.8240 9.0377 9.0377 9.5549 9.5549 9.7496 9.7496 9.9459 9.9459 k = 0.0490 0.0490-0.0000 ( 4951 PWs) bands (ev): -20.7103 -20.7103 -20.6658 -20.6658 -9.2179 -9.2179 -8.8677 -8.8677 -7.3004 -7.3004 -7.2038 -7.2038 -5.4176 -5.4176 -5.2862 -5.2862 -5.1675 -5.1675 -5.1298 -5.1298 2.3173 2.3173 2.5812 2.5812 2.7037 2.7037 3.0186 3.0186 3.1579 3.1579 3.2605 3.2605 4.2945 4.2945 4.8198 4.8198 9.0086 9.0086 9.5449 9.5449 9.7961 9.7961 9.9853 9.9853 k = 0.0392 0.0392-0.0000 ( 4951 PWs) bands (ev): -20.7109 -20.7109 -20.6660 -20.6660 -9.2179 -9.2179 -8.8640 -8.8640 -7.2990 -7.2990 -7.2055 -7.2055 -5.4148 -5.4148 -5.2866 -5.2866 -5.1667 -5.1667 -5.1329 -5.1329 2.3114 2.3114 2.5917 2.5917 2.7150 2.7150 3.0147 3.0147 3.1790 3.1790 3.2675 3.2675 4.2735 4.2735 4.8161 4.8161 8.9846 8.9846 9.5369 9.5369 9.8482 9.8482 10.0216 10.0216 k = 0.0294 0.0294-0.0000 ( 4955 PWs) bands (ev): -20.7113 -20.7113 -20.6661 -20.6661 -9.2178 -9.2178 -8.8610 -8.8610 -7.2979 -7.2979 -7.2070 -7.2070 -5.4126 -5.4126 -5.2869 -5.2869 -5.1663 -5.1663 -5.1354 -5.1354 2.3068 2.3068 2.6001 2.6001 2.7249 2.7249 3.0087 3.0087 3.1955 3.1955 3.2762 3.2762 4.2557 4.2557 4.8132 4.8132 8.9660 8.9660 9.5309 9.5309 9.9051 9.9051 10.0533 10.0533 k = 0.0196 0.0196-0.0000 ( 4951 PWs) bands (ev): -20.7116 -20.7116 -20.6662 -20.6662 -9.2178 -9.2178 -8.8588 -8.8588 -7.2970 -7.2970 -7.2081 -7.2081 -5.4110 -5.4110 -5.2871 -5.2871 -5.1661 -5.1661 -5.1371 -5.1371 2.3035 2.3035 2.6063 2.6063 2.7329 2.7329 3.0028 3.0028 3.2064 3.2064 3.2850 3.2850 4.2421 4.2421 4.8110 4.8110 8.9526 8.9526 9.5266 9.5266 9.9649 9.9649 10.0797 10.0797 k = 0.0098 0.0098-0.0000 ( 4951 PWs) bands (ev): -20.7118 -20.7118 -20.6662 -20.6662 -9.2178 -9.2178 -8.8575 -8.8575 -7.2965 -7.2965 -7.2088 -7.2088 -5.4100 -5.4100 -5.2872 -5.2872 -5.1661 -5.1661 -5.1381 -5.1381 2.3015 2.3015 2.6100 2.6100 2.7380 2.7380 2.9986 2.9986 3.2122 3.2122 3.2916 3.2916 4.2335 4.2335 4.8097 4.8097 8.9446 8.9446 9.5241 9.5241 10.0204 10.0204 10.1044 10.1044 k = 0.0000 0.0000 0.0000 ( 4949 PWs) bands (ev): -20.7118 -20.7118 -20.6663 -20.6663 -9.2178 -9.2178 -8.8571 -8.8571 -7.2963 -7.2963 -7.2090 -7.2090 -5.4097 -5.4097 -5.2872 -5.2872 -5.1661 -5.1661 -5.1384 -5.1384 2.3008 2.3008 2.6113 2.6113 2.7398 2.7398 2.9971 2.9971 3.2139 3.2139 3.2941 3.2941 4.2305 4.2305 4.8092 4.8092 8.9419 8.9419 9.5232 9.5232 10.0459 10.0459 10.1345 10.1345 k = 0.0000 0.0000 0.0000 ( 4949 PWs) bands (ev): -20.7118 -20.7118 -20.6663 -20.6663 -9.2178 -9.2178 -8.8571 -8.8571 -7.2963 -7.2963 -7.2090 -7.2090 -5.4097 -5.4097 -5.2872 -5.2872 -5.1661 -5.1661 -5.1384 -5.1384 2.3008 2.3008 2.6113 2.6113 2.7398 2.7398 2.9971 2.9971 3.2139 3.2139 3.2941 3.2941 4.2305 4.2305 4.8092 4.8092 8.9419 8.9419 9.5232 9.5232 10.0459 10.0459 10.1345 10.1345 k = 0.0000 0.0000 0.0139 ( 4949 PWs) bands (ev): -20.7118 -20.7118 -20.6663 -20.6663 -9.2179 -9.2179 -8.8571 -8.8571 -7.2967 -7.2967 -7.2085 -7.2085 -5.4098 -5.4098 -5.2870 -5.2870 -5.1656 -5.1656 -5.1385 -5.1385 2.3000 2.3000 2.6112 2.6112 2.7397 2.7397 2.9924 2.9924 3.2128 3.2128 3.2942 3.2942 4.2371 4.2371 4.8094 4.8094 8.9370 8.9370 9.5234 9.5234 10.0471 10.0471 10.1355 10.1355 k = 0.0000 0.0000 0.0278 ( 4949 PWs) bands (ev): -20.7117 -20.7117 -20.6664 -20.6664 -9.2183 -9.2183 -8.8571 -8.8571 -7.2980 -7.2980 -7.2069 -7.2069 -5.4102 -5.4102 -5.2866 -5.2866 -5.1640 -5.1640 -5.1390 -5.1390 2.2976 2.2976 2.6108 2.6108 2.7395 2.7395 2.9786 2.9786 3.2098 3.2098 3.2945 3.2945 4.2564 4.2564 4.8099 4.8099 8.9227 8.9227 9.5238 9.5238 10.0506 10.0506 10.1387 10.1387 k = 0.0000 0.0000 0.0417 ( 4953 PWs) bands (ev): -20.7115 -20.7115 -20.6666 -20.6666 -9.2190 -9.2190 -8.8571 -8.8571 -7.3000 -7.3000 -7.2044 -7.2044 -5.4109 -5.4109 -5.2859 -5.2859 -5.1613 -5.1613 -5.1397 -5.1397 2.2936 2.2936 2.6102 2.6102 2.7390 2.7390 2.9559 2.9559 3.2058 3.2058 3.2949 3.2949 4.2870 4.2870 4.8107 4.8107 8.9001 8.9001 9.5241 9.5241 10.0563 10.0563 10.1442 10.1442 k = 0.0000 0.0000 0.0556 ( 4941 PWs) bands (ev): -20.7112 -20.7112 -20.6668 -20.6668 -9.2198 -9.2198 -8.8571 -8.8571 -7.3026 -7.3026 -7.2011 -7.2011 -5.4117 -5.4117 -5.2849 -5.2849 -5.1577 -5.1577 -5.1408 -5.1408 2.2882 2.2882 2.6093 2.6093 2.7384 2.7384 2.9253 2.9253 3.2018 3.2018 3.2956 3.2956 4.3272 4.3272 4.8119 4.8119 8.8706 8.8706 9.5241 9.5241 10.0643 10.0643 10.1519 10.1519 k = 0.0000 0.0000 0.0696 ( 4933 PWs) bands (ev): -20.7109 -20.7109 -20.6672 -20.6672 -9.2209 -9.2209 -8.8571 -8.8571 -7.3055 -7.3055 -7.1973 -7.1973 -5.4127 -5.4127 -5.2837 -5.2837 -5.1533 -5.1533 -5.1421 -5.1421 2.2814 2.2814 2.6082 2.6082 2.7376 2.7376 2.8881 2.8881 3.1984 3.1984 3.2965 3.2965 4.3747 4.3747 4.8133 4.8133 8.8360 8.8360 9.5233 9.5233 10.0744 10.0744 10.1616 10.1616 k = 0.0000 0.0000 0.0835 ( 4933 PWs) bands (ev): -20.7105 -20.7105 -20.6675 -20.6675 -9.2222 -9.2222 -8.8571 -8.8571 -7.3088 -7.3088 -7.1931 -7.1931 -5.4138 -5.4138 -5.2822 -5.2822 -5.1481 -5.1481 -5.1436 -5.1436 2.2735 2.2735 2.6068 2.6068 2.7366 2.7366 2.8459 2.8459 3.1958 3.1958 3.2974 3.2974 4.4278 4.4278 4.8150 4.8150 8.7979 8.7979 9.5212 9.5212 10.0865 10.0865 10.1734 10.1734 k = 0.0000 0.0000 0.0974 ( 4945 PWs) bands (ev): -20.7101 -20.7101 -20.6680 -20.6680 -9.2237 -9.2237 -8.8571 -8.8571 -7.3121 -7.3121 -7.1886 -7.1886 -5.4150 -5.4150 -5.2805 -5.2805 -5.1455 -5.1455 -5.1422 -5.1422 2.2646 2.2646 2.6050 2.6050 2.7356 2.7356 2.8004 2.8004 3.1939 3.1939 3.2985 3.2985 4.4845 4.4845 4.8169 4.8169 8.7576 8.7576 9.5175 9.5175 10.1005 10.1005 10.1870 10.1870 k = 0.0000 0.0000 0.1113 ( 4953 PWs) bands (ev): -20.7096 -20.7096 -20.6685 -20.6685 -9.2253 -9.2253 -8.8571 -8.8571 -7.3155 -7.3155 -7.1839 -7.1839 -5.4162 -5.4162 -5.2785 -5.2785 -5.1475 -5.1475 -5.1359 -5.1359 2.2551 2.2551 2.6028 2.6028 2.7344 2.7344 2.7534 2.7534 3.1928 3.1928 3.2997 3.2997 4.5434 4.5434 4.8190 4.8190 8.7164 8.7164 9.5117 9.5117 10.1161 10.1161 10.2022 10.2022 k = 0.0000 0.0000 0.1252 ( 4953 PWs) bands (ev): -20.7090 -20.7090 -20.6690 -20.6690 -9.2270 -9.2270 -8.8572 -8.8572 -7.3188 -7.3188 -7.1793 -7.1793 -5.4174 -5.4174 -5.2763 -5.2763 -5.1498 -5.1498 -5.1293 -5.1293 2.2450 2.2450 2.5994 2.5994 2.7066 2.7066 2.7332 2.7332 3.1922 3.1922 3.3010 3.3010 4.6031 4.6031 4.8213 4.8213 8.6752 8.6752 9.5038 9.5038 10.1331 10.1331 10.2188 10.2188 k = 0.0000 0.0000 0.1391 ( 4953 PWs) bands (ev): -20.7085 -20.7085 -20.6696 -20.6696 -9.2287 -9.2287 -8.8573 -8.8573 -7.3219 -7.3219 -7.1747 -7.1747 -5.4185 -5.4185 -5.2740 -5.2740 -5.1522 -5.1522 -5.1224 -5.1224 2.2347 2.2347 2.5933 2.5933 2.6629 2.6629 2.7319 2.7319 3.1920 3.1920 3.3024 3.3024 4.6625 4.6625 4.8237 4.8237 8.6348 8.6348 9.4937 9.4937 10.1514 10.1514 10.2367 10.2367 k = 0.0000 0.0000 0.1530 ( 4961 PWs) bands (ev): -20.7078 -20.7078 -20.6702 -20.6702 -9.2305 -9.2305 -8.8573 -8.8573 -7.3249 -7.3249 -7.1702 -7.1702 -5.4196 -5.4196 -5.2715 -5.2715 -5.1548 -5.1548 -5.1155 -5.1155 2.2245 2.2245 2.5779 2.5779 2.6295 2.6295 2.7307 2.7307 3.1920 3.1920 3.3037 3.3037 4.7206 4.7206 4.8261 4.8261 8.5960 8.5960 9.4817 9.4817 10.1705 10.1705 10.2554 10.2554 k = 0.0000 0.0000 0.1669 ( 4969 PWs) bands (ev): -20.7072 -20.7072 -20.6709 -20.6709 -9.2322 -9.2322 -8.8574 -8.8574 -7.3277 -7.3277 -7.1660 -7.1660 -5.4206 -5.4206 -5.2689 -5.2689 -5.1575 -5.1575 -5.1087 -5.1087 2.2145 2.2145 2.5464 2.5464 2.6140 2.6140 2.7294 2.7294 3.1924 3.1924 3.3050 3.3050 4.7765 4.7765 4.8286 4.8286 8.5591 8.5591 9.4681 9.4681 10.1901 10.1901 10.2747 10.2747 k = 0.0000 0.0000 0.1808 ( 4957 PWs) bands (ev): -20.7066 -20.7066 -20.6715 -20.6715 -9.2339 -9.2339 -8.8575 -8.8575 -7.3303 -7.3303 -7.1620 -7.1620 -5.4215 -5.4215 -5.2662 -5.2662 -5.1603 -5.1603 -5.1020 -5.1020 2.2052 2.2052 2.5079 2.5079 2.6079 2.6079 2.7282 2.7282 3.1928 3.1928 3.3064 3.3064 4.8294 4.8294 4.8310 4.8310 8.5247 8.5247 9.4535 9.4535 10.2099 10.2099 10.2942 10.2942 k = 0.0000 0.0000 0.1947 ( 4950 PWs) bands (ev): -20.7059 -20.7059 -20.6721 -20.6721 -9.2356 -9.2356 -8.8577 -8.8577 -7.3326 -7.3326 -7.1583 -7.1583 -5.4223 -5.4223 -5.2635 -5.2635 -5.1631 -5.1631 -5.0957 -5.0957 2.1966 2.1966 2.4696 2.4696 2.6047 2.6047 2.7270 2.7270 3.1933 3.1933 3.3076 3.3076 4.8333 4.8333 4.8787 4.8787 8.4932 8.4932 9.4384 9.4384 10.2295 10.2295 10.3135 10.3135 k = 0.0000 0.0000 0.2087 ( 4946 PWs) bands (ev): -20.7053 -20.7053 -20.6728 -20.6728 -9.2371 -9.2371 -8.8578 -8.8578 -7.3346 -7.3346 -7.1550 -7.1550 -5.4230 -5.4230 -5.2608 -5.2608 -5.1659 -5.1659 -5.0899 -5.0899 2.1890 2.1890 2.4336 2.4336 2.6024 2.6024 2.7259 2.7259 3.1939 3.1939 3.3088 3.3088 4.8355 4.8355 4.9237 4.9237 8.4647 8.4647 9.4233 9.4233 10.2483 10.2483 10.3321 10.3321 k = 0.0000 0.0000 0.2226 ( 4946 PWs) bands (ev): -20.7047 -20.7047 -20.6734 -20.6734 -9.2384 -9.2384 -8.8579 -8.8579 -7.3364 -7.3364 -7.1520 -7.1520 -5.4236 -5.4236 -5.2582 -5.2582 -5.1686 -5.1686 -5.0846 -5.0846 2.1827 2.1827 2.4009 2.4009 2.6008 2.6008 2.7249 2.7249 3.1945 3.1945 3.3098 3.3098 4.8375 4.8375 4.9638 4.9638 8.4396 8.4396 9.4089 9.4089 10.2659 10.2659 10.3496 10.3496 k = 0.0000 0.0000 0.2365 ( 4954 PWs) bands (ev): -20.7042 -20.7042 -20.6739 -20.6739 -9.2396 -9.2396 -8.8580 -8.8580 -7.3379 -7.3379 -7.1495 -7.1495 -5.4241 -5.4241 -5.2558 -5.2558 -5.1711 -5.1711 -5.0799 -5.0799 2.1776 2.1776 2.3720 2.3720 2.5994 2.5994 2.7240 2.7240 3.1950 3.1950 3.3107 3.3107 4.8393 4.8393 4.9987 4.9987 8.4180 8.4180 9.3956 9.3956 10.2819 10.2819 10.3655 10.3655 k = 0.0000 0.0000 0.2504 ( 4958 PWs) bands (ev): -20.7037 -20.7037 -20.6744 -20.6744 -9.2407 -9.2407 -8.8581 -8.8581 -7.3391 -7.3391 -7.1474 -7.1474 -5.4245 -5.4245 -5.2537 -5.2537 -5.1733 -5.1733 -5.0760 -5.0760 2.1738 2.1738 2.3473 2.3473 2.5984 2.5984 2.7232 2.7232 3.1955 3.1955 3.3115 3.3115 4.8408 4.8408 5.0277 5.0277 8.4001 8.4001 9.3841 9.3841 10.2958 10.2958 10.3793 10.3793 k = 0.0000 0.0000 0.2643 ( 4962 PWs) bands (ev): -20.7033 -20.7033 -20.6748 -20.6748 -9.2415 -9.2415 -8.8582 -8.8582 -7.3400 -7.3400 -7.1457 -7.1457 -5.4248 -5.4248 -5.2518 -5.2518 -5.1752 -5.1752 -5.0729 -5.0729 2.1713 2.1713 2.3274 2.3274 2.5976 2.5976 2.7227 2.7227 3.1959 3.1959 3.3121 3.3121 4.8419 4.8419 5.0507 5.0507 8.3861 8.3861 9.3747 9.3747 10.3071 10.3071 10.3906 10.3906 k = 0.0000 0.0000 0.2782 ( 4954 PWs) bands (ev): -20.7030 -20.7030 -20.6751 -20.6751 -9.2421 -9.2421 -8.8583 -8.8583 -7.3407 -7.3407 -7.1445 -7.1445 -5.4250 -5.4250 -5.2504 -5.2504 -5.1766 -5.1766 -5.0706 -5.0706 2.1698 2.1698 2.3127 2.3127 2.5970 2.5970 2.7222 2.7222 3.1962 3.1962 3.3126 3.3126 4.8428 4.8428 5.0674 5.0674 8.3760 8.3760 9.3677 9.3677 10.3155 10.3155 10.3990 10.3990 k = 0.0000 0.0000 0.2921 ( 4946 PWs) bands (ev): -20.7028 -20.7028 -20.6752 -20.6752 -9.2424 -9.2424 -8.8583 -8.8583 -7.3411 -7.3411 -7.1438 -7.1438 -5.4251 -5.4251 -5.2496 -5.2496 -5.1775 -5.1775 -5.0692 -5.0692 2.1691 2.1691 2.3036 2.3036 2.5967 2.5967 2.7220 2.7220 3.1963 3.1963 3.3129 3.3129 4.8434 4.8434 5.0774 5.0774 8.3700 8.3700 9.3634 9.3634 10.3207 10.3207 10.4041 10.4041 k = 0.0000 0.0000 0.3060 ( 4974 PWs) bands (ev): -20.7028 -20.7028 -20.6753 -20.6753 -9.2425 -9.2425 -8.8583 -8.8583 -7.3413 -7.3413 -7.1436 -7.1436 -5.4251 -5.4251 -5.2493 -5.2493 -5.1778 -5.1778 -5.0687 -5.0687 2.1689 2.1689 2.3005 2.3005 2.5966 2.5966 2.7219 2.7219 3.1964 3.1964 3.3129 3.3129 4.8435 4.8435 5.0808 5.0808 8.3679 8.3679 9.3620 9.3620 10.3224 10.3224 10.4059 10.4059 k = 0.0000 0.0000 0.3060 ( 4974 PWs) bands (ev): -20.7028 -20.7028 -20.6753 -20.6753 -9.2425 -9.2425 -8.8583 -8.8583 -7.3413 -7.3413 -7.1436 -7.1436 -5.4251 -5.4251 -5.2493 -5.2493 -5.1778 -5.1778 -5.0687 -5.0687 2.1689 2.1689 2.3005 2.3005 2.5966 2.5966 2.7219 2.7219 3.1964 3.1964 3.3129 3.3129 4.8435 4.8435 5.0808 5.0808 8.3679 8.3679 9.3620 9.3620 10.3224 10.3224 10.4059 10.4059 k = 0.0000 0.0139 0.3060 ( 4952 PWs) bands (ev): -20.7027 -20.7027 -20.6753 -20.6753 -9.2426 -9.2426 -8.8588 -8.8588 -7.3412 -7.3412 -7.1434 -7.1434 -5.4251 -5.4251 -5.2493 -5.2493 -5.1778 -5.1778 -5.0688 -5.0688 2.1694 2.1694 2.2970 2.2970 2.5983 2.5983 2.7230 2.7230 3.1950 3.1950 3.3114 3.3114 4.8441 4.8441 5.0807 5.0807 8.3711 8.3711 9.3650 9.3650 10.3187 10.3187 10.4020 10.4020 k = 0.0000 0.0278 0.3060 ( 4948 PWs) bands (ev): -20.7026 -20.7026 -20.6752 -20.6752 -9.2427 -9.2427 -8.8601 -8.8601 -7.3411 -7.3411 -7.1431 -7.1431 -5.4251 -5.4251 -5.2496 -5.2496 -5.1776 -5.1776 -5.0689 -5.0689 2.1710 2.1710 2.2870 2.2870 2.6028 2.6028 2.7267 2.7267 3.1907 3.1907 3.3068 3.3068 4.8456 4.8456 5.0805 5.0805 8.3805 8.3805 9.3740 9.3740 10.3079 10.3079 10.3911 10.3911 k = 0.0000 0.0417 0.3060 ( 4952 PWs) bands (ev): -20.7023 -20.7023 -20.6751 -20.6751 -9.2429 -9.2429 -8.8624 -8.8624 -7.3408 -7.3408 -7.1425 -7.1425 -5.4250 -5.4250 -5.2500 -5.2500 -5.1774 -5.1774 -5.0691 -5.0691 2.1736 2.1736 2.2715 2.2715 2.6089 2.6089 2.7331 2.7331 3.1835 3.1835 3.2992 3.2992 4.8481 4.8481 5.0801 5.0801 8.3961 8.3961 9.3889 9.3889 10.2907 10.2907 10.3748 10.3748 k = 0.0000 0.0556 0.3060 ( 4946 PWs) bands (ev): -20.7019 -20.7019 -20.6749 -20.6749 -9.2431 -9.2431 -8.8656 -8.8656 -7.3404 -7.3404 -7.1418 -7.1418 -5.4250 -5.4250 -5.2505 -5.2505 -5.1770 -5.1770 -5.0695 -5.0695 2.1770 2.1770 2.2520 2.2520 2.6149 2.6149 2.7427 2.7427 3.1734 3.1734 3.2889 3.2889 4.8515 4.8515 5.0795 5.0795 8.4179 8.4179 9.4093 9.4093 10.2685 10.2685 10.3553 10.3553 k = 0.0000 0.0694 0.3060 ( 4944 PWs) bands (ev): -20.7015 -20.7015 -20.6746 -20.6746 -9.2434 -9.2434 -8.8697 -8.8697 -7.3399 -7.3399 -7.1408 -7.1408 -5.4248 -5.4248 -5.2510 -5.2510 -5.1766 -5.1766 -5.0699 -5.0699 2.1808 2.1808 2.2301 2.2301 2.6197 2.6197 2.7554 2.7554 3.1603 3.1603 3.2761 3.2761 4.8557 4.8557 5.0788 5.0788 8.4459 8.4459 9.4350 9.4350 10.2432 10.2432 10.3344 10.3344 k = 0.0000 0.0833 0.3060 ( 4952 PWs) bands (ev): -20.7009 -20.7009 -20.6744 -20.6744 -9.2437 -9.2437 -8.8746 -8.8746 -7.3392 -7.3392 -7.1397 -7.1397 -5.4246 -5.4246 -5.2517 -5.2517 -5.1762 -5.1762 -5.0706 -5.0706 2.1823 2.1823 2.2094 2.2094 2.6227 2.6227 2.7709 2.7709 3.1442 3.1442 3.2611 3.2611 4.8607 4.8607 5.0779 5.0779 8.4799 8.4799 9.4654 9.4654 10.2168 10.2168 10.3133 10.3133 k = 0.0000 0.0972 0.3060 ( 4952 PWs) bands (ev): -20.7003 -20.7003 -20.6741 -20.6741 -9.2441 -9.2441 -8.8803 -8.8803 -7.3383 -7.3383 -7.1385 -7.1385 -5.4244 -5.4244 -5.2523 -5.2523 -5.1757 -5.1757 -5.0714 -5.0714 2.1694 2.1694 2.2026 2.2026 2.6239 2.6239 2.7885 2.7885 3.1251 3.1251 3.2442 3.2442 4.8664 4.8664 5.0769 5.0769 8.5198 8.5198 9.5000 9.5000 10.1914 10.1914 10.2931 10.2931 k = 0.0000 0.1111 0.3060 ( 4956 PWs) bands (ev): -20.6995 -20.6995 -20.6737 -20.6737 -9.2445 -9.2445 -8.8868 -8.8868 -7.3372 -7.3372 -7.1373 -7.1373 -5.4240 -5.4240 -5.2529 -5.2529 -5.1751 -5.1751 -5.0725 -5.0725 2.1450 2.1450 2.2076 2.2076 2.6234 2.6234 2.8074 2.8074 3.1031 3.1031 3.2258 3.2258 4.8726 4.8726 5.0757 5.0757 8.5656 8.5656 9.5377 9.5377 10.1690 10.1690 10.2743 10.2743 k = 0.0000 0.1250 0.3060 ( 4968 PWs) bands (ev): -20.6987 -20.6987 -20.6733 -20.6733 -9.2449 -9.2449 -8.8941 -8.8941 -7.3359 -7.3359 -7.1360 -7.1360 -5.4235 -5.4235 -5.2534 -5.2534 -5.1746 -5.1746 -5.0739 -5.0739 2.1181 2.1181 2.2154 2.2154 2.6216 2.6216 2.8271 2.8271 3.0783 3.0783 3.2061 3.2061 4.8792 4.8792 5.0743 5.0743 8.6170 8.6170 9.5777 9.5777 10.1513 10.1513 10.2575 10.2575 k = 0.0000 0.1389 0.3060 ( 4964 PWs) bands (ev): -20.6978 -20.6978 -20.6729 -20.6729 -9.2454 -9.2454 -8.9021 -8.9021 -7.3343 -7.3343 -7.1347 -7.1347 -5.4229 -5.4229 -5.2537 -5.2537 -5.1741 -5.1741 -5.0756 -5.0756 2.0909 2.0909 2.2244 2.2244 2.6188 2.6188 2.8467 2.8467 3.0509 3.0509 3.1854 3.1854 4.8861 4.8861 5.0728 5.0728 8.6740 8.6740 9.6184 9.6184 10.1401 10.1401 10.2433 10.2433 k = 0.0000 0.1528 0.3060 ( 4968 PWs) bands (ev): -20.6968 -20.6968 -20.6724 -20.6724 -9.2458 -9.2458 -8.9108 -8.9108 -7.3324 -7.3324 -7.1335 -7.1335 -5.4221 -5.4221 -5.2539 -5.2539 -5.1736 -5.1736 -5.0776 -5.0776 2.0639 2.0639 2.2342 2.2342 2.6152 2.6152 2.8658 2.8658 3.0215 3.0215 3.1638 3.1638 4.8932 4.8932 5.0711 5.0711 8.7363 8.7363 9.6583 9.6583 10.1371 10.1371 10.2321 10.2321 k = 0.0000 0.1667 0.3060 ( 4964 PWs) bands (ev): -20.6958 -20.6958 -20.6719 -20.6719 -9.2462 -9.2462 -8.9201 -8.9201 -7.3302 -7.3302 -7.1324 -7.1324 -5.4211 -5.4211 -5.2539 -5.2539 -5.1733 -5.1733 -5.0800 -5.0800 2.0373 2.0373 2.2444 2.2444 2.6110 2.6110 2.8837 2.8837 2.9905 2.9905 3.1416 3.1416 4.9003 4.9003 5.0692 5.0692 8.8038 8.8038 9.6955 9.6955 10.1435 10.1435 10.2247 10.2247 k = 0.0000 0.1806 0.3060 ( 4960 PWs) bands (ev): -20.6947 -20.6947 -20.6714 -20.6714 -9.2465 -9.2465 -8.9300 -8.9300 -7.3277 -7.3277 -7.1314 -7.1314 -5.4198 -5.4198 -5.2537 -5.2537 -5.1730 -5.1730 -5.0828 -5.0828 2.0116 2.0116 2.2550 2.2550 2.6064 2.6064 2.8990 2.8990 2.9598 2.9598 3.1188 3.1188 4.9073 4.9073 5.0672 5.0672 8.8762 8.8762 9.7285 9.7285 10.1592 10.1592 10.2230 10.2230 k = 0.0000 0.1944 0.3060 ( 4968 PWs) bands (ev): -20.6935 -20.6935 -20.6709 -20.6709 -9.2467 -9.2467 -8.9403 -8.9403 -7.3249 -7.3249 -7.1306 -7.1306 -5.4183 -5.4183 -5.2532 -5.2532 -5.1728 -5.1728 -5.0859 -5.0859 1.9870 1.9870 2.2655 2.2655 2.6015 2.6015 2.9032 2.9032 2.9378 2.9378 3.0955 3.0955 4.9142 4.9142 5.0650 5.0650 8.9534 8.9534 9.7564 9.7564 10.1790 10.1790 10.2326 10.2326 k = 0.0000 0.2083 0.3060 ( 4968 PWs) bands (ev): -20.6923 -20.6923 -20.6704 -20.6704 -9.2469 -9.2469 -8.9512 -8.9512 -7.3216 -7.3216 -7.1300 -7.1300 -5.4164 -5.4164 -5.2525 -5.2525 -5.1729 -5.1729 -5.0895 -5.0895 1.9635 1.9635 2.2756 2.2756 2.5965 2.5965 2.8803 2.8803 2.9411 2.9411 3.0721 3.0721 4.9208 4.9208 5.0626 5.0626 9.0351 9.0351 9.7795 9.7795 10.1926 10.1926 10.2632 10.2632 k = 0.0000 0.2222 0.3060 ( 4968 PWs) bands (ev): -20.6910 -20.6910 -20.6699 -20.6699 -9.2469 -9.2469 -8.9624 -8.9624 -7.3181 -7.3181 -7.1296 -7.1296 -5.4143 -5.4143 -5.2515 -5.2515 -5.1731 -5.1731 -5.0935 -5.0935 1.9414 1.9414 2.2850 2.2850 2.5915 2.5915 2.8486 2.8486 2.9514 2.9514 3.0490 3.0490 4.9270 4.9270 5.0600 5.0600 9.1209 9.1209 9.7988 9.7988 10.2011 10.2011 10.3124 10.3124 k = 0.0000 0.2361 0.3060 ( 4964 PWs) bands (ev): -20.6897 -20.6897 -20.6694 -20.6694 -9.2468 -9.2468 -8.9740 -8.9740 -7.3142 -7.3142 -7.1296 -7.1296 -5.4117 -5.4117 -5.2503 -5.2503 -5.1735 -5.1735 -5.0979 -5.0979 1.9209 1.9209 2.2931 2.2931 2.5864 2.5864 2.8165 2.8165 2.9601 2.9601 3.0271 3.0271 4.9329 4.9329 5.0573 5.0573 9.2106 9.2106 9.8155 9.8155 10.2097 10.2097 10.3731 10.3731 k = 0.0000 0.2500 0.3060 ( 4972 PWs) bands (ev): -20.6884 -20.6884 -20.6689 -20.6689 -9.2465 -9.2465 -8.9858 -8.9858 -7.3099 -7.3099 -7.1298 -7.1298 -5.4088 -5.4088 -5.2487 -5.2487 -5.1742 -5.1742 -5.1026 -5.1026 1.9020 1.9020 2.2992 2.2992 2.5815 2.5815 2.7861 2.7861 2.9629 2.9629 3.0096 3.0096 4.9383 4.9383 5.0544 5.0544 9.3037 9.3037 9.8309 9.8309 10.2204 10.2204 10.4414 10.4414 k = 0.0000 0.2639 0.3060 ( 4972 PWs) bands (ev): -20.6871 -20.6871 -20.6684 -20.6684 -9.2461 -9.2461 -8.9979 -8.9979 -7.3053 -7.3053 -7.1303 -7.1303 -5.4054 -5.4054 -5.2469 -5.2469 -5.1752 -5.1752 -5.1077 -5.1077 1.8849 1.8849 2.3026 2.3026 2.5769 2.5769 2.7585 2.7585 2.9539 2.9539 3.0022 3.0022 4.9433 4.9433 5.0514 5.0514 9.3997 9.3997 9.8456 9.8456 10.2337 10.2337 10.5146 10.5146 k = 0.0000 0.2778 0.3060 ( 4974 PWs) bands (ev): -20.6857 -20.6857 -20.6680 -20.6680 -9.2454 -9.2454 -9.0101 -9.0101 -7.3003 -7.3003 -7.1312 -7.1312 -5.4016 -5.4016 -5.2449 -5.2449 -5.1766 -5.1766 -5.1131 -5.1131 1.8697 1.8697 2.3024 2.3024 2.5724 2.5724 2.7351 2.7351 2.9351 2.9351 3.0030 3.0030 4.9478 4.9478 5.0482 5.0482 9.4979 9.4979 9.8602 9.8602 10.2499 10.2499 10.4936 10.4936 k = 0.0000 0.2917 0.3060 ( 4968 PWs) bands (ev): -20.6844 -20.6844 -20.6676 -20.6676 -9.2444 -9.2444 -9.0224 -9.0224 -7.2950 -7.2950 -7.1325 -7.1325 -5.3974 -5.3974 -5.2426 -5.2426 -5.1784 -5.1784 -5.1187 -5.1187 1.8566 1.8566 2.2977 2.2977 2.5684 2.5684 2.7167 2.7167 2.9127 2.9127 3.0057 3.0057 4.9518 4.9518 5.0449 5.0449 9.5974 9.5974 9.8748 9.8748 10.2690 10.2690 10.4581 10.4581 k = 0.0000 0.3056 0.3060 ( 4972 PWs) bands (ev): -20.6830 -20.6830 -20.6672 -20.6672 -9.2432 -9.2432 -9.0347 -9.0347 -7.2894 -7.2894 -7.1341 -7.1341 -5.3927 -5.3927 -5.2401 -5.2401 -5.1807 -5.1807 -5.1245 -5.1245 1.8455 1.8455 2.2881 2.2881 2.5647 2.5647 2.7040 2.7040 2.8893 2.8893 3.0078 3.0078 4.9555 4.9555 5.0414 5.0414 9.6969 9.6969 9.8896 9.8896 10.2908 10.2908 10.4281 10.4281 k = 0.0000 0.3194 0.3060 ( 4972 PWs) bands (ev): -20.6817 -20.6817 -20.6668 -20.6668 -9.2416 -9.2416 -9.0470 -9.0470 -7.2836 -7.2836 -7.1362 -7.1362 -5.3875 -5.3875 -5.2373 -5.2373 -5.1835 -5.1835 -5.1303 -5.1303 1.8365 1.8365 2.2735 2.2735 2.5618 2.5618 2.6972 2.6972 2.8657 2.8657 3.0086 3.0086 4.9588 4.9588 5.0378 5.0378 9.7940 9.7940 9.9048 9.9048 10.3149 10.3149 10.4057 10.4057 k = 0.0000 0.3333 0.3060 ( 4972 PWs) bands (ev): -20.6804 -20.6804 -20.6665 -20.6665 -9.2397 -9.2397 -9.0592 -9.0592 -7.2775 -7.2775 -7.1386 -7.1386 -5.3818 -5.3818 -5.2345 -5.2345 -5.1871 -5.1871 -5.1361 -5.1361 1.8298 1.8298 2.2541 2.2541 2.5596 2.5596 2.6959 2.6959 2.8425 2.8425 3.0078 3.0078 4.9617 4.9617 5.0341 5.0341 9.8827 9.8827 9.9226 9.9226 10.3404 10.3404 10.3946 10.3946 k = 0.0000 0.3472 0.3060 ( 4960 PWs) bands (ev): -20.6791 -20.6791 -20.6663 -20.6663 -9.2375 -9.2375 -9.0713 -9.0713 -7.2712 -7.2712 -7.1414 -7.1414 -5.3756 -5.3756 -5.2315 -5.2315 -5.1912 -5.1912 -5.1417 -5.1417 1.8254 1.8254 2.2308 2.2308 2.5583 2.5583 2.6994 2.6994 2.8200 2.8200 3.0053 3.0053 4.9644 4.9644 5.0304 5.0304 9.9267 9.9267 9.9737 9.9737 10.3665 10.3665 10.4009 10.4009 k = 0.0000 0.3611 0.3060 ( 4960 PWs) bands (ev): -20.6778 -20.6778 -20.6661 -20.6661 -9.2348 -9.2348 -9.0832 -9.0832 -7.2646 -7.2646 -7.1446 -7.1446 -5.3690 -5.3690 -5.2285 -5.2285 -5.1961 -5.1961 -5.1470 -5.1470 1.8233 1.8233 2.2046 2.2046 2.5580 2.5580 2.7063 2.7063 2.7984 2.7984 3.0011 3.0011 4.9669 4.9669 5.0265 5.0265 9.9421 9.9421 10.0334 10.0334 10.4002 10.4002 10.4248 10.4248 k = 0.0000 0.3750 0.3060 ( 4968 PWs) bands (ev): -20.6766 -20.6766 -20.6660 -20.6660 -9.2318 -9.2318 -9.0949 -9.0949 -7.2579 -7.2579 -7.1482 -7.1482 -5.3619 -5.3619 -5.2256 -5.2256 -5.2016 -5.2016 -5.1520 -5.1520 1.8235 1.8235 2.1763 2.1763 2.5588 2.5588 2.7153 2.7153 2.7788 2.7788 2.9952 2.9952 4.9692 4.9692 5.0227 5.0227 9.9551 9.9551 10.0704 10.0704 10.4540 10.4540 10.4583 10.4583 k = 0.0000 0.3889 0.3060 ( 4972 PWs) bands (ev): -20.6754 -20.6754 -20.6659 -20.6659 -9.2283 -9.2283 -9.1063 -9.1063 -7.2511 -7.2511 -7.1522 -7.1522 -5.3544 -5.3544 -5.2235 -5.2235 -5.2069 -5.2069 -5.1568 -5.1568 1.8260 1.8260 2.1469 2.1469 2.5606 2.5606 2.7224 2.7224 2.7643 2.7643 2.9876 2.9876 4.9714 4.9714 5.0188 5.0188 9.9669 9.9669 10.0865 10.0865 10.4964 10.4964 10.5288 10.5288 k = 0.0000 0.4028 0.3060 ( 4968 PWs) bands (ev): -20.6743 -20.6743 -20.6660 -20.6660 -9.2244 -9.2244 -9.1173 -9.1173 -7.2442 -7.2442 -7.1566 -7.1566 -5.3465 -5.3465 -5.2241 -5.2241 -5.2102 -5.2102 -5.1612 -5.1612 1.8310 1.8310 2.1169 2.1169 2.5635 2.5635 2.7189 2.7189 2.7630 2.7630 2.9785 2.9785 4.9735 4.9735 5.0149 5.0149 9.9777 9.9777 10.0894 10.0894 10.5380 10.5380 10.6165 10.6165 k = 0.0000 0.4167 0.3060 ( 4966 PWs) bands (ev): -20.6732 -20.6732 -20.6661 -20.6661 -9.2200 -9.2200 -9.1280 -9.1280 -7.2372 -7.2372 -7.1613 -7.1613 -5.3382 -5.3382 -5.2292 -5.2292 -5.2096 -5.2096 -5.1654 -5.1654 1.8383 1.8383 2.0871 2.0871 2.5676 2.5676 2.7052 2.7052 2.7742 2.7742 2.9679 2.9679 4.9757 4.9757 5.0111 5.0111 9.9877 9.9877 10.0856 10.0856 10.5824 10.5824 10.7100 10.7100 k = 0.0000 0.4306 0.3060 ( 4966 PWs) bands (ev): -20.6722 -20.6722 -20.6662 -20.6662 -9.2151 -9.2151 -9.1383 -9.1383 -7.2302 -7.2302 -7.1664 -7.1664 -5.3296 -5.3296 -5.2367 -5.2367 -5.2069 -5.2069 -5.1695 -5.1695 1.8479 1.8479 2.0577 2.0577 2.5728 2.5728 2.6890 2.6890 2.7898 2.7898 2.9558 2.9558 4.9779 4.9779 5.0074 5.0074 9.9970 9.9970 10.0787 10.0787 10.6295 10.6295 10.8048 10.8048 k = 0.0000 0.4444 0.3060 ( 4976 PWs) bands (ev): -20.6713 -20.6713 -20.6665 -20.6665 -9.2097 -9.2097 -9.1482 -9.1482 -7.2232 -7.2232 -7.1718 -7.1718 -5.3207 -5.3207 -5.2453 -5.2453 -5.2036 -5.2036 -5.1734 -5.1734 1.8598 1.8598 2.0293 2.0293 2.5791 2.5791 2.6727 2.6727 2.8071 2.8071 2.9425 2.9425 4.9801 4.9801 5.0037 5.0037 10.0056 10.0056 10.0705 10.0705 10.6789 10.6789 10.8976 10.8976 k = 0.0000 0.4583 0.3060 ( 4976 PWs) bands (ev): -20.6704 -20.6704 -20.6668 -20.6668 -9.2038 -9.2038 -9.1576 -9.1576 -7.2162 -7.2162 -7.1774 -7.1774 -5.3115 -5.3115 -5.2544 -5.2544 -5.2000 -5.2000 -5.1773 -5.1773 1.8740 1.8740 2.0020 2.0020 2.5867 2.5867 2.6572 2.6572 2.8250 2.8250 2.9280 2.9280 4.9825 4.9825 5.0002 5.0002 10.0138 10.0138 10.0619 10.0619 10.7306 10.7306 10.9861 10.9861 k = 0.0000 0.4722 0.3060 ( 4968 PWs) bands (ev): -20.6696 -20.6696 -20.6672 -20.6672 -9.1974 -9.1974 -9.1666 -9.1666 -7.2094 -7.2094 -7.1834 -7.1834 -5.3021 -5.3021 -5.2638 -5.2638 -5.1963 -5.1963 -5.1811 -5.1811 1.8904 1.8904 1.9761 1.9761 2.5955 2.5955 2.6426 2.6426 2.8432 2.8432 2.9125 2.9125 4.9851 4.9851 4.9969 4.9969 10.0217 10.0217 10.0535 10.0535 10.7843 10.7843 11.0168 11.0168 k = 0.0000 0.4861 0.3060 ( 4972 PWs) bands (ev): -20.6689 -20.6689 -20.6677 -20.6677 -9.1904 -9.1904 -9.1750 -9.1750 -7.2026 -7.2026 -7.1896 -7.1896 -5.2926 -5.2926 -5.2734 -5.2734 -5.1925 -5.1925 -5.1849 -5.1849 1.9089 1.9089 1.9519 1.9519 2.6055 2.6055 2.6290 2.6290 2.8612 2.8612 2.8961 2.8961 4.9878 4.9878 4.9937 4.9937 10.0295 10.0295 10.0452 10.0452 10.8400 10.8400 10.9565 10.9565 k = 0.0000 0.5000 0.3060 ( 4996 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1830 -9.1830 -9.1830 -9.1830 -7.1960 -7.1960 -7.1960 -7.1960 -5.2830 -5.2830 -5.2830 -5.2830 -5.1887 -5.1887 -5.1887 -5.1887 1.9294 1.9294 1.9294 1.9294 2.6167 2.6167 2.6167 2.6167 2.8789 2.8789 2.8789 2.8789 4.9906 4.9906 4.9906 4.9906 10.0373 10.0373 10.0373 10.0373 10.8975 10.8975 10.8975 10.8975 k = 0.0000 0.5000 0.3060 ( 4996 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1830 -9.1830 -9.1830 -9.1830 -7.1960 -7.1960 -7.1960 -7.1960 -5.2830 -5.2830 -5.2830 -5.2830 -5.1887 -5.1887 -5.1887 -5.1887 1.9294 1.9294 1.9294 1.9294 2.6167 2.6167 2.6167 2.6167 2.8789 2.8789 2.8789 2.8789 4.9906 4.9906 4.9906 4.9906 10.0373 10.0373 10.0373 10.0373 10.8975 10.8975 10.8975 10.8975 k = 0.0139 0.5000 0.3060 ( 4976 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1827 -9.1827 -9.1827 -9.1827 -7.1964 -7.1964 -7.1963 -7.1963 -5.2838 -5.2838 -5.2828 -5.2828 -5.1899 -5.1899 -5.1887 -5.1887 1.9293 1.9293 1.9304 1.9304 2.6168 2.6168 2.6184 2.6184 2.8786 2.8786 2.8789 2.8789 4.9882 4.9882 4.9919 4.9919 10.0388 10.0388 10.0390 10.0390 10.8948 10.8948 10.8988 10.8988 k = 0.0278 0.5000 0.3060 ( 4972 PWs) bands (ev): -20.6681 -20.6681 -20.6681 -20.6681 -9.1817 -9.1817 -9.1817 -9.1817 -7.1974 -7.1974 -7.1974 -7.1974 -5.2852 -5.2852 -5.2832 -5.2832 -5.1921 -5.1921 -5.1898 -5.1898 1.9301 1.9301 1.9323 1.9323 2.6188 2.6188 2.6220 2.6220 2.8780 2.8780 2.8786 2.8786 4.9847 4.9847 4.9921 4.9921 10.0437 10.0437 10.0440 10.0440 10.8908 10.8908 10.8989 10.8989 k = 0.0417 0.5000 0.3060 ( 4972 PWs) bands (ev): -20.6679 -20.6679 -20.6679 -20.6679 -9.1802 -9.1802 -9.1801 -9.1801 -7.1992 -7.1992 -7.1991 -7.1991 -5.2873 -5.2873 -5.2843 -5.2843 -5.1954 -5.1954 -5.1919 -5.1919 1.9317 1.9317 1.9350 1.9350 2.6225 2.6225 2.6275 2.6275 2.8771 2.8771 2.8778 2.8778 4.9801 4.9801 4.9911 4.9911 10.0518 10.0518 10.0523 10.0523 10.8852 10.8852 10.8974 10.8974 k = 0.0556 0.5000 0.3060 ( 4972 PWs) bands (ev): -20.6677 -20.6677 -20.6677 -20.6677 -9.1779 -9.1779 -9.1778 -9.1778 -7.2016 -7.2016 -7.2015 -7.2015 -5.2900 -5.2900 -5.2860 -5.2860 -5.1996 -5.1996 -5.1951 -5.1951 1.9341 1.9341 1.9384 1.9384 2.6280 2.6280 2.6349 2.6349 2.8760 2.8760 2.8767 2.8767 4.9745 4.9745 4.9890 4.9890 10.0632 10.0632 10.0639 10.0639 10.8778 10.8778 10.8942 10.8942 k = 0.0694 0.5000 0.3060 ( 4976 PWs) bands (ev): -20.6674 -20.6674 -20.6674 -20.6674 -9.1751 -9.1751 -9.1750 -9.1750 -7.2048 -7.2048 -7.2046 -7.2046 -5.2934 -5.2934 -5.2884 -5.2884 -5.2048 -5.2048 -5.1991 -5.1991 1.9374 1.9374 1.9425 1.9425 2.6351 2.6351 2.6442 2.6442 2.8745 2.8745 2.8750 2.8750 4.9679 4.9679 4.9859 4.9859 10.0778 10.0778 10.0787 10.0787 10.8683 10.8683 10.8888 10.8888 k = 0.0833 0.5000 0.3060 ( 4980 PWs) bands (ev): -20.6670 -20.6670 -20.6670 -20.6670 -9.1717 -9.1717 -9.1716 -9.1716 -7.2085 -7.2085 -7.2084 -7.2084 -5.2976 -5.2976 -5.2916 -5.2916 -5.2107 -5.2107 -5.2039 -5.2039 1.9414 1.9414 1.9473 1.9473 2.6439 2.6439 2.6555 2.6555 2.8728 2.8728 2.8729 2.8729 4.9605 4.9605 4.9818 4.9818 10.0955 10.0955 10.0967 10.0967 10.8565 10.8565 10.8811 10.8811 k = 0.0972 0.5000 0.3060 ( 4984 PWs) bands (ev): -20.6666 -20.6666 -20.6666 -20.6666 -9.1677 -9.1677 -9.1675 -9.1675 -7.2129 -7.2129 -7.2128 -7.2128 -5.3026 -5.3026 -5.2957 -5.2957 -5.2172 -5.2172 -5.2093 -5.2093 1.9461 1.9461 1.9526 1.9526 2.6542 2.6542 2.6687 2.6687 2.8701 2.8701 2.8709 2.8709 4.9522 4.9522 4.9768 4.9768 10.1163 10.1163 10.1178 10.1178 10.8424 10.8424 10.8706 10.8706 k = 0.1111 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6661 -20.6661 -20.6661 -20.6661 -9.1631 -9.1631 -9.1630 -9.1630 -7.2180 -7.2180 -7.2178 -7.2178 -5.3085 -5.3085 -5.3007 -5.3007 -5.2240 -5.2240 -5.2152 -5.2152 1.9515 1.9515 1.9584 1.9584 2.6658 2.6658 2.6838 2.6838 2.8668 2.8668 2.8688 2.8688 4.9432 4.9432 4.9710 4.9710 10.1401 10.1401 10.1420 10.1420 10.8258 10.8258 10.8575 10.8575 k = 0.1250 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6656 -20.6656 -20.6656 -20.6656 -9.1581 -9.1581 -9.1579 -9.1579 -7.2236 -7.2236 -7.2233 -7.2233 -5.3153 -5.3153 -5.3068 -5.3068 -5.2310 -5.2310 -5.2214 -5.2214 1.9574 1.9574 1.9647 1.9647 2.6785 2.6785 2.7006 2.7006 2.8628 2.8628 2.8667 2.8667 4.9336 4.9336 4.9644 4.9644 10.1666 10.1666 10.1691 10.1691 10.8070 10.8070 10.8420 10.8420 k = 0.1389 0.5000 0.3060 ( 4992 PWs) bands (ev): -20.6650 -20.6650 -20.6650 -20.6650 -9.1525 -9.1525 -9.1523 -9.1523 -7.2297 -7.2297 -7.2295 -7.2295 -5.3230 -5.3230 -5.3140 -5.3140 -5.2380 -5.2380 -5.2278 -5.2278 1.9639 1.9639 1.9713 1.9713 2.6920 2.6920 2.7191 2.7191 2.8581 2.8581 2.8648 2.8648 4.9236 4.9236 4.9571 4.9571 10.1958 10.1958 10.1990 10.1990 10.7863 10.7863 10.8243 10.8243 k = 0.1528 0.5000 0.3060 ( 4992 PWs) bands (ev): -20.6643 -20.6643 -20.6643 -20.6643 -9.1464 -9.1464 -9.1462 -9.1462 -7.2364 -7.2364 -7.2361 -7.2361 -5.3318 -5.3318 -5.3226 -5.3226 -5.2447 -5.2447 -5.2341 -5.2341 1.9709 1.9709 1.9783 1.9783 2.7057 2.7057 2.7390 2.7390 2.8527 2.8527 2.8635 2.8635 4.9132 4.9132 4.9493 4.9493 10.2272 10.2272 10.2315 10.2315 10.7642 10.7642 10.8052 10.8052 k = 0.1667 0.5000 0.3060 ( 5000 PWs) bands (ev): -20.6637 -20.6637 -20.6637 -20.6637 -9.1400 -9.1400 -9.1397 -9.1397 -7.2435 -7.2435 -7.2433 -7.2433 -5.3416 -5.3416 -5.3324 -5.3324 -5.2510 -5.2510 -5.2403 -5.2403 1.9784 1.9784 1.9857 1.9857 2.7190 2.7190 2.7600 2.7600 2.8468 2.8468 2.8632 2.8632 4.9026 4.9026 4.9410 4.9410 10.2607 10.2607 10.2664 10.2664 10.7411 10.7411 10.7852 10.7852 k = 0.1806 0.5000 0.3060 ( 4992 PWs) bands (ev): -20.6630 -20.6630 -20.6630 -20.6630 -9.1331 -9.1331 -9.1328 -9.1328 -7.2511 -7.2511 -7.2508 -7.2508 -5.3523 -5.3523 -5.3433 -5.3433 -5.2568 -5.2568 -5.2464 -5.2464 1.9863 1.9863 1.9934 1.9934 2.7307 2.7307 2.7813 2.7813 2.8410 2.8410 2.8649 2.8649 4.8918 4.8918 4.9324 4.9324 10.2956 10.2956 10.3034 10.3034 10.7177 10.7177 10.7654 10.7654 k = 0.1944 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6622 -20.6622 -20.6622 -20.6622 -9.1259 -9.1259 -9.1256 -9.1256 -7.2590 -7.2590 -7.2588 -7.2588 -5.3639 -5.3639 -5.3553 -5.3553 -5.2622 -5.2622 -5.2521 -5.2521 1.9946 1.9946 2.0014 2.0014 2.7397 2.7397 2.8002 2.8002 2.8376 2.8376 2.8695 2.8695 4.8811 4.8811 4.9236 4.9236 10.3313 10.3313 10.3421 10.3421 10.6946 10.6946 10.7466 10.7466 k = 0.2083 0.5000 0.3060 ( 4980 PWs) bands (ev): -20.6615 -20.6615 -20.6615 -20.6615 -9.1184 -9.1184 -9.1181 -9.1181 -7.2673 -7.2673 -7.2670 -7.2670 -5.3763 -5.3763 -5.3682 -5.3682 -5.2671 -5.2671 -5.2575 -5.2575 2.0034 2.0034 2.0098 2.0098 2.7451 2.7451 2.8078 2.8078 2.8455 2.8455 2.8778 2.8778 4.8706 4.8706 4.9146 4.9146 10.3667 10.3667 10.3816 10.3816 10.6727 10.6727 10.7301 10.7301 k = 0.2222 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6607 -20.6607 -20.6607 -20.6607 -9.1106 -9.1106 -9.1103 -9.1103 -7.2758 -7.2758 -7.2756 -7.2756 -5.3892 -5.3892 -5.3818 -5.3818 -5.2716 -5.2716 -5.2626 -5.2626 2.0126 2.0126 2.0186 2.0186 2.7463 2.7463 2.8028 2.8028 2.8657 2.8657 2.8901 2.8901 4.8604 4.8604 4.9056 4.9056 10.4001 10.4001 10.4209 10.4209 10.6534 10.6534 10.7175 10.7175 k = 0.2361 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6599 -20.6599 -20.6599 -20.6599 -9.1027 -9.1027 -9.1023 -9.1023 -7.2846 -7.2846 -7.2843 -7.2843 -5.4027 -5.4027 -5.3960 -5.3960 -5.2758 -5.2758 -5.2674 -5.2674 2.0223 2.0223 2.0277 2.0277 2.7437 2.7437 2.7932 2.7932 2.8897 2.8897 2.9057 2.9057 4.8505 4.8505 4.8968 4.8968 10.4295 10.4295 10.4573 10.4573 10.6390 10.6390 10.7110 10.7110 k = 0.2500 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6591 -20.6591 -20.6591 -20.6591 -9.0946 -9.0946 -9.0942 -9.0942 -7.2935 -7.2935 -7.2933 -7.2933 -5.4165 -5.4165 -5.4104 -5.4104 -5.2796 -5.2796 -5.2720 -5.2720 2.0324 2.0324 2.0372 2.0372 2.7381 2.7381 2.7819 2.7819 2.9147 2.9147 2.9238 2.9238 4.8412 4.8412 4.8881 4.8881 10.4521 10.4521 10.4858 10.4858 10.6347 10.6347 10.7133 10.7133 k = 0.2639 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6583 -20.6583 -20.6583 -20.6583 -9.0864 -9.0864 -9.0861 -9.0861 -7.3025 -7.3025 -7.3023 -7.3023 -5.4305 -5.4305 -5.4250 -5.4250 -5.2832 -5.2832 -5.2762 -5.2762 2.0429 2.0429 2.0472 2.0472 2.7300 2.7300 2.7694 2.7694 2.9398 2.9398 2.9435 2.9435 4.8325 4.8325 4.8796 4.8796 10.4659 10.4659 10.4998 10.4998 10.6469 10.6469 10.7261 10.7261 k = 0.2778 0.5000 0.3060 ( 4980 PWs) bands (ev): -20.6575 -20.6575 -20.6575 -20.6575 -9.0782 -9.0782 -9.0779 -9.0779 -7.3115 -7.3115 -7.3113 -7.3113 -5.4445 -5.4445 -5.4395 -5.4395 -5.2866 -5.2866 -5.2801 -5.2801 2.0539 2.0539 2.0575 2.0575 2.7202 2.7202 2.7559 2.7559 2.9641 2.9641 2.9646 2.9646 4.8245 4.8245 4.8716 4.8716 10.4707 10.4707 10.4989 10.4989 10.6758 10.6758 10.7495 10.7495 k = 0.2917 0.5000 0.3060 ( 4984 PWs) bands (ev): -20.6567 -20.6567 -20.6567 -20.6567 -9.0701 -9.0701 -9.0697 -9.0697 -7.3204 -7.3204 -7.3203 -7.3203 -5.4584 -5.4584 -5.4540 -5.4540 -5.2897 -5.2897 -5.2838 -5.2838 2.0653 2.0653 2.0683 2.0683 2.7089 2.7089 2.7416 2.7416 2.9850 2.9850 2.9889 2.9889 4.8173 4.8173 4.8639 4.8639 10.4686 10.4686 10.4894 10.4894 10.7148 10.7148 10.7810 10.7810 k = 0.3056 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6560 -20.6560 -20.6560 -20.6560 -9.0620 -9.0620 -9.0617 -9.0617 -7.3293 -7.3293 -7.3291 -7.3291 -5.4720 -5.4720 -5.4681 -5.4681 -5.2926 -5.2926 -5.2872 -5.2872 2.0770 2.0770 2.0795 2.0795 2.6965 2.6965 2.7266 2.7266 3.0058 3.0058 3.0122 3.0122 4.8109 4.8109 4.8566 4.8566 10.4619 10.4619 10.4766 10.4766 10.7584 10.7584 10.8180 10.8180 k = 0.3194 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6552 -20.6552 -20.6552 -20.6552 -9.0542 -9.0542 -9.0538 -9.0538 -7.3379 -7.3379 -7.3377 -7.3377 -5.4853 -5.4853 -5.4819 -5.4819 -5.2952 -5.2952 -5.2904 -5.2904 2.0892 2.0892 2.0910 2.0910 2.6832 2.6832 2.7111 2.7111 3.0261 3.0261 3.0344 3.0344 4.8054 4.8054 4.8499 4.8499 10.4528 10.4528 10.4628 10.4628 10.8039 10.8039 10.8580 10.8580 k = 0.3333 0.5000 0.3060 ( 4980 PWs) bands (ev): -20.6545 -20.6545 -20.6545 -20.6545 -9.0465 -9.0465 -9.0462 -9.0462 -7.3463 -7.3463 -7.3461 -7.3461 -5.4981 -5.4981 -5.4951 -5.4951 -5.2977 -5.2977 -5.2933 -5.2933 2.1016 2.1016 2.1029 2.1029 2.6694 2.6694 2.6951 2.6951 3.0456 3.0456 3.0553 3.0553 4.8008 4.8008 4.8436 4.8436 10.4425 10.4425 10.4491 10.4491 10.8498 10.8498 10.8993 10.8993 k = 0.3472 0.5000 0.3060 ( 4984 PWs) bands (ev): -20.6538 -20.6538 -20.6538 -20.6538 -9.0392 -9.0392 -9.0389 -9.0389 -7.3543 -7.3543 -7.3542 -7.3542 -5.5103 -5.5103 -5.5076 -5.5076 -5.2999 -5.2999 -5.2960 -5.2960 2.1143 2.1143 2.1150 2.1150 2.6551 2.6551 2.6789 2.6789 3.0642 3.0642 3.0748 3.0748 4.7971 4.7971 4.8379 4.8379 10.4320 10.4320 10.4362 10.4362 10.8952 10.8952 10.9406 10.9406 k = 0.3611 0.5000 0.3060 ( 4984 PWs) bands (ev): -20.6532 -20.6532 -20.6532 -20.6532 -9.0323 -9.0323 -9.0320 -9.0320 -7.3619 -7.3619 -7.3618 -7.3618 -5.5218 -5.5218 -5.5194 -5.5194 -5.3020 -5.3020 -5.2985 -5.2985 2.1271 2.1271 2.1272 2.1272 2.6407 2.6407 2.6625 2.6625 3.0816 3.0816 3.0927 3.0927 4.7942 4.7942 4.8326 4.8326 10.4217 10.4217 10.4241 10.4241 10.9395 10.9395 10.9812 10.9812 k = 0.3750 0.5000 0.3060 ( 4984 PWs) bands (ev): -20.6526 -20.6526 -20.6526 -20.6526 -9.0257 -9.0257 -9.0255 -9.0255 -7.3690 -7.3690 -7.3689 -7.3689 -5.5325 -5.5325 -5.5304 -5.5304 -5.3038 -5.3038 -5.3007 -5.3007 2.1395 2.1395 2.1399 2.1399 2.6263 2.6263 2.6462 2.6462 3.0978 3.0978 3.1089 3.1089 4.7921 4.7921 4.8278 4.8278 10.4120 10.4120 10.4132 10.4132 10.9821 10.9821 11.0201 11.0201 k = 0.3889 0.5000 0.3060 ( 4980 PWs) bands (ev): -20.6521 -20.6521 -20.6521 -20.6521 -9.0197 -9.0197 -9.0195 -9.0195 -7.3756 -7.3756 -7.3755 -7.3755 -5.5423 -5.5423 -5.5405 -5.5405 -5.3054 -5.3054 -5.3027 -5.3027 2.1517 2.1517 2.1525 2.1525 2.6121 2.6121 2.6302 2.6302 3.1125 3.1125 3.1233 3.1233 4.7908 4.7908 4.8234 4.8234 10.4030 10.4030 10.4034 10.4034 11.0225 11.0225 11.0569 11.0569 k = 0.4028 0.5000 0.3060 ( 4972 PWs) bands (ev): -20.6516 -20.6516 -20.6516 -20.6516 -9.0143 -9.0143 -9.0140 -9.0140 -7.3815 -7.3815 -7.3815 -7.3815 -5.5511 -5.5511 -5.5496 -5.5496 -5.3068 -5.3068 -5.3045 -5.3045 2.1636 2.1636 2.1647 2.1647 2.5985 2.5985 2.6147 2.6147 3.1258 3.1258 3.1360 3.1360 4.7902 4.7902 4.8195 4.8195 10.3949 10.3949 10.3950 10.3950 11.0602 11.0602 11.0909 11.0909 k = 0.4167 0.5000 0.3060 ( 4980 PWs) bands (ev): -20.6512 -20.6512 -20.6511 -20.6511 -9.0094 -9.0094 -9.0092 -9.0092 -7.3868 -7.3868 -7.3868 -7.3868 -5.5588 -5.5588 -5.5576 -5.5576 -5.3080 -5.3080 -5.3060 -5.3060 2.1750 2.1750 2.1764 2.1764 2.5857 2.5857 2.5999 2.5999 3.1375 3.1375 3.1468 3.1468 4.7902 4.7902 4.8159 4.8159 10.3875 10.3875 10.3879 10.3879 11.0947 11.0947 11.1215 11.1215 k = 0.4306 0.5000 0.3060 ( 4984 PWs) bands (ev): -20.6508 -20.6508 -20.6508 -20.6508 -9.0052 -9.0052 -9.0050 -9.0050 -7.3914 -7.3914 -7.3914 -7.3914 -5.5655 -5.5655 -5.5645 -5.5645 -5.3090 -5.3090 -5.3074 -5.3074 2.1856 2.1856 2.1870 2.1870 2.5741 2.5741 2.5863 2.5863 3.1476 3.1476 3.1558 3.1558 4.7908 4.7908 4.8125 4.8125 10.3813 10.3813 10.3819 10.3819 11.1255 11.1255 11.1483 11.1483 k = 0.4444 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6505 -20.6505 -20.6505 -20.6505 -9.0017 -9.0017 -9.0016 -9.0016 -7.3952 -7.3952 -7.3952 -7.3952 -5.5710 -5.5710 -5.5703 -5.5703 -5.3098 -5.3098 -5.3085 -5.3085 2.1950 2.1950 2.1965 2.1965 2.5641 2.5641 2.5741 2.5741 3.1561 3.1561 3.1629 3.1629 4.7918 4.7918 4.8094 4.8094 10.3763 10.3763 10.3769 10.3769 11.1520 11.1520 11.1706 11.1706 k = 0.4583 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6502 -20.6502 -20.6502 -20.6502 -8.9989 -8.9989 -8.9988 -8.9988 -7.3982 -7.3982 -7.3982 -7.3982 -5.5753 -5.5753 -5.5748 -5.5748 -5.3104 -5.3104 -5.3094 -5.3094 2.2030 2.2030 2.2043 2.2043 2.5560 2.5560 2.5637 2.5637 3.1630 3.1630 3.1682 3.1682 4.7932 4.7932 4.8066 4.8066 10.3725 10.3725 10.3730 10.3730 11.1739 11.1739 11.1880 11.1880 k = 0.4722 0.5000 0.3060 ( 4988 PWs) bands (ev): -20.6501 -20.6501 -20.6501 -20.6501 -8.9969 -8.9969 -8.9969 -8.9969 -7.4004 -7.4004 -7.4004 -7.4004 -5.5784 -5.5784 -5.5781 -5.5781 -5.3107 -5.3107 -5.3101 -5.3101 2.2091 2.2091 2.2101 2.2101 2.5503 2.5503 2.5555 2.5555 3.1682 3.1682 3.1717 3.1717 4.7949 4.7949 4.8039 4.8039 10.3698 10.3698 10.3701 10.3701 11.1906 11.1906 11.2001 11.2001 k = 0.4861 0.5000 0.3060 ( 4980 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9957 -8.9957 -8.9957 -8.9957 -7.4017 -7.4017 -7.4017 -7.4017 -5.5803 -5.5803 -5.5801 -5.5801 -5.3109 -5.3109 -5.3106 -5.3106 2.2131 2.2131 2.2136 2.2136 2.5473 2.5473 2.5499 2.5499 3.1717 3.1717 3.1734 3.1734 4.7969 4.7969 4.8014 4.8014 10.3682 10.3682 10.3684 10.3684 11.2018 11.2018 11.2066 11.2066 k = 0.5000 0.5000 0.3060 ( 4992 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9953 -8.9953 -8.9953 -8.9953 -7.4021 -7.4021 -7.4021 -7.4021 -5.5808 -5.5808 -5.5808 -5.5808 -5.3108 -5.3108 -5.3108 -5.3108 2.2146 2.2146 2.2146 2.2146 2.5471 2.5471 2.5471 2.5471 3.1734 3.1734 3.1734 3.1734 4.7990 4.7990 4.7990 4.7990 10.3677 10.3677 10.3677 10.3677 11.2071 11.2071 11.2071 11.2071 k = 0.5000 0.5000 0.3060 ( 4992 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9953 -8.9953 -8.9953 -8.9953 -7.4021 -7.4021 -7.4021 -7.4021 -5.5808 -5.5808 -5.5808 -5.5808 -5.3108 -5.3108 -5.3108 -5.3108 2.2146 2.2146 2.2146 2.2146 2.5471 2.5471 2.5471 2.5471 3.1734 3.1734 3.1734 3.1734 4.7990 4.7990 4.7990 4.7990 10.3677 10.3677 10.3677 10.3677 11.2071 11.2071 11.2071 11.2071 k = 0.4902 0.4902 0.3060 ( 4978 PWs) bands (ev): -20.6500 -20.6500 -20.6499 -20.6499 -8.9959 -8.9959 -8.9955 -8.9955 -7.4018 -7.4018 -7.4016 -7.4016 -5.5803 -5.5803 -5.5800 -5.5800 -5.3109 -5.3109 -5.3105 -5.3105 2.2118 2.2118 2.2149 2.2149 2.5468 2.5468 2.5504 2.5504 3.1713 3.1713 3.1738 3.1738 4.7969 4.7969 4.8014 4.8014 10.3679 10.3679 10.3687 10.3687 11.2003 11.2003 11.2081 11.2081 k = 0.4804 0.4804 0.3060 ( 4982 PWs) bands (ev): -20.6501 -20.6501 -20.6500 -20.6500 -8.9976 -8.9976 -8.9961 -8.9961 -7.4008 -7.4008 -7.4000 -7.4000 -5.5786 -5.5786 -5.5779 -5.5779 -5.3109 -5.3109 -5.3099 -5.3099 2.2037 2.2037 2.2158 2.2158 2.5474 2.5474 2.5582 2.5582 3.1662 3.1662 3.1738 3.1738 4.7949 4.7949 4.8040 4.8040 10.3684 10.3684 10.3715 10.3715 11.1828 11.1828 11.2085 11.2085 k = 0.4706 0.4706 0.3060 ( 4982 PWs) bands (ev): -20.6504 -20.6504 -20.6501 -20.6501 -9.0005 -9.0005 -8.9971 -8.9971 -7.3991 -7.3991 -7.3974 -7.3974 -5.5757 -5.5757 -5.5745 -5.5745 -5.3109 -5.3109 -5.3088 -5.3088 2.1913 2.1913 2.2172 2.2172 2.5484 2.5484 2.5701 2.5701 3.1577 3.1577 3.1736 3.1736 4.7930 4.7930 4.8068 4.8068 10.3694 10.3694 10.3761 10.3761 11.1551 11.1551 11.2091 11.2091 k = 0.4608 0.4608 0.3060 ( 4988 PWs) bands (ev): -20.6507 -20.6507 -20.6503 -20.6503 -9.0045 -9.0045 -8.9986 -8.9986 -7.3968 -7.3968 -7.3937 -7.3937 -5.5718 -5.5718 -5.5697 -5.5697 -5.3108 -5.3108 -5.3074 -5.3074 2.1757 2.1757 2.2191 2.2191 2.5498 2.5498 2.5849 2.5849 3.1459 3.1459 3.1735 3.1735 4.7914 4.7914 4.8100 4.8100 10.3708 10.3708 10.3826 10.3826 11.1191 11.1191 11.2100 11.2100 k = 0.4510 0.4510 0.3060 ( 4980 PWs) bands (ev): -20.6511 -20.6511 -20.6505 -20.6505 -9.0096 -9.0096 -9.0003 -9.0003 -7.3940 -7.3940 -7.3891 -7.3891 -5.5669 -5.5669 -5.5635 -5.5635 -5.3108 -5.3108 -5.3055 -5.3055 2.1580 2.1580 2.2217 2.2217 2.5516 2.5516 2.6017 2.6017 3.1309 3.1309 3.1732 3.1732 4.7902 4.7902 4.8137 4.8137 10.3728 10.3728 10.3910 10.3910 11.0769 11.0769 11.2113 11.2113 k = 0.4412 0.4412 0.3060 ( 4982 PWs) bands (ev): -20.6516 -20.6516 -20.6507 -20.6507 -9.0156 -9.0156 -9.0023 -9.0023 -7.3907 -7.3907 -7.3835 -7.3835 -5.5610 -5.5610 -5.5561 -5.5561 -5.3106 -5.3106 -5.3032 -5.3032 2.1392 2.1392 2.2248 2.2248 2.5536 2.5536 2.6194 2.6194 3.1129 3.1129 3.1730 3.1730 4.7894 4.7894 4.8177 4.8177 10.3756 10.3756 10.4012 10.4012 11.0302 11.0302 11.2129 11.2129 k = 0.4314 0.4314 0.3060 ( 4978 PWs) bands (ev): -20.6522 -20.6522 -20.6510 -20.6510 -9.0226 -9.0226 -9.0046 -9.0046 -7.3869 -7.3869 -7.3771 -7.3771 -5.5543 -5.5543 -5.5476 -5.5476 -5.3104 -5.3104 -5.3004 -5.3004 2.1200 2.1200 2.2284 2.2284 2.5556 2.5556 2.6372 2.6372 3.0920 3.0920 3.1727 3.1727 4.7892 4.7892 4.8223 4.8223 10.3793 10.3793 10.4132 10.4132 10.9809 10.9809 11.2149 11.2149 k = 0.4216 0.4216 0.3060 ( 4978 PWs) bands (ev): -20.6529 -20.6529 -20.6513 -20.6513 -9.0303 -9.0303 -9.0070 -9.0070 -7.3827 -7.3827 -7.3699 -7.3699 -5.5469 -5.5469 -5.5379 -5.5379 -5.3100 -5.3100 -5.2971 -5.2971 2.1012 2.1012 2.2327 2.2327 2.5576 2.5576 2.6546 2.6546 3.0685 3.0685 3.1723 3.1723 4.7898 4.7898 4.8274 4.8274 10.3841 10.3841 10.4270 10.4270 10.9303 10.9303 11.2174 11.2174 k = 0.4118 0.4118 0.3060 ( 4974 PWs) bands (ev): -20.6537 -20.6537 -20.6516 -20.6516 -9.0388 -9.0388 -9.0095 -9.0095 -7.3783 -7.3783 -7.3619 -7.3619 -5.5389 -5.5389 -5.5271 -5.5271 -5.3096 -5.3096 -5.2934 -5.2934 2.0832 2.0832 2.2375 2.2375 2.5592 2.5592 2.6711 2.6711 3.0428 3.0428 3.1720 3.1720 4.7912 4.7912 4.8331 4.8331 10.3900 10.3900 10.4425 10.4425 10.8797 10.8797 11.2204 11.2204 k = 0.4020 0.4020 0.3060 ( 4978 PWs) bands (ev): -20.6546 -20.6546 -20.6520 -20.6520 -9.0478 -9.0478 -9.0121 -9.0121 -7.3737 -7.3737 -7.3533 -7.3533 -5.5304 -5.5304 -5.5154 -5.5154 -5.3089 -5.3089 -5.2891 -5.2891 2.0665 2.0665 2.2428 2.2428 2.5602 2.5602 2.6862 2.6862 3.0155 3.0155 3.1716 3.1716 4.7936 4.7936 4.8393 4.8393 10.3972 10.3972 10.4599 10.4599 10.8301 10.8301 11.2239 11.2239 k = 0.3922 0.3922 0.3060 ( 4974 PWs) bands (ev): -20.6556 -20.6556 -20.6525 -20.6525 -9.0574 -9.0574 -9.0146 -9.0146 -7.3690 -7.3690 -7.3442 -7.3442 -5.5216 -5.5216 -5.5028 -5.5028 -5.3081 -5.3081 -5.2843 -5.2843 2.0515 2.0515 2.2487 2.2487 2.5601 2.5601 2.6998 2.6998 2.9872 2.9872 3.1712 3.1712 4.7969 4.7969 4.8462 4.8462 10.4056 10.4056 10.4790 10.4790 10.7824 10.7824 11.2280 11.2280 k = 0.3824 0.3824 0.3060 ( 4974 PWs) bands (ev): -20.6566 -20.6566 -20.6529 -20.6529 -9.0674 -9.0674 -9.0170 -9.0170 -7.3642 -7.3642 -7.3345 -7.3345 -5.5127 -5.5127 -5.4896 -5.4896 -5.3071 -5.3071 -5.2790 -5.2790 2.0385 2.0385 2.2551 2.2551 2.5582 2.5582 2.7116 2.7116 2.9588 2.9588 3.1709 3.1709 4.8012 4.8012 4.8536 4.8536 10.4149 10.4149 10.4997 10.4997 10.7375 10.7375 11.2326 11.2326 k = 0.3725 0.3725 0.3060 ( 4970 PWs) bands (ev): -20.6577 -20.6577 -20.6535 -20.6535 -9.0777 -9.0777 -9.0193 -9.0193 -7.3594 -7.3594 -7.3245 -7.3245 -5.5038 -5.5038 -5.4756 -5.4756 -5.3059 -5.3059 -5.2730 -5.2730 2.0276 2.0276 2.2621 2.2621 2.5538 2.5538 2.7215 2.7215 2.9314 2.9314 3.1706 3.1706 4.8065 4.8065 4.8617 4.8617 10.4246 10.4246 10.5218 10.5218 10.6968 10.6968 11.2376 11.2376 k = 0.3627 0.3627 0.3060 ( 4974 PWs) bands (ev): -20.6588 -20.6588 -20.6540 -20.6540 -9.0881 -9.0881 -9.0213 -9.0213 -7.3548 -7.3548 -7.3141 -7.3141 -5.4950 -5.4950 -5.4612 -5.4612 -5.3044 -5.3044 -5.2663 -5.2663 2.0192 2.0192 2.2696 2.2696 2.5461 2.5461 2.7294 2.7294 2.9060 2.9060 3.1703 3.1703 4.8126 4.8126 4.8703 4.8703 10.4331 10.4331 10.5450 10.5450 10.6623 10.6623 11.2423 11.2423 k = 0.3529 0.3529 0.3060 ( 4976 PWs) bands (ev): -20.6601 -20.6601 -20.6546 -20.6546 -9.0987 -9.0987 -9.0230 -9.0230 -7.3503 -7.3503 -7.3035 -7.3035 -5.4866 -5.4866 -5.4464 -5.4464 -5.3028 -5.3028 -5.2590 -5.2590 2.0134 2.0134 2.2777 2.2777 2.5342 2.5342 2.7354 2.7354 2.8839 2.8839 3.1700 3.1700 4.8194 4.8194 4.8795 4.8795 10.4378 10.4378 10.5679 10.5679 10.6382 10.6382 11.2451 11.2451 k = 0.3431 0.3431 0.3060 ( 4972 PWs) bands (ev): -20.6614 -20.6614 -20.6552 -20.6552 -9.1093 -9.1093 -9.0243 -9.0243 -7.3460 -7.3460 -7.2927 -7.2927 -5.4786 -5.4786 -5.4314 -5.4314 -5.3009 -5.3009 -5.2510 -5.2510 2.0104 2.0104 2.2863 2.2863 2.5175 2.5175 2.7395 2.7395 2.8660 2.8660 3.1698 3.1698 4.8268 4.8268 4.8892 4.8892 10.4348 10.4348 10.5866 10.5866 10.6319 10.6319 11.2399 11.2399 k = 0.3333 0.3333 0.3060 ( 4978 PWs) bands (ev): -20.6627 -20.6627 -20.6558 -20.6558 -9.1198 -9.1198 -9.0252 -9.0252 -7.3420 -7.3420 -7.2819 -7.2819 -5.4712 -5.4712 -5.4162 -5.4162 -5.2988 -5.2988 -5.2423 -5.2423 2.0101 2.0101 2.2953 2.2953 2.4959 2.4959 2.7416 2.7416 2.8529 2.8529 3.1698 3.1698 4.8347 4.8347 4.8995 4.8995 10.4220 10.4220 10.5991 10.5991 10.6474 10.6474 11.2005 11.2005 k = 0.3235 0.3235 0.3060 ( 4988 PWs) bands (ev): -20.6641 -20.6641 -20.6564 -20.6564 -9.1302 -9.1302 -9.0256 -9.0256 -7.3383 -7.3383 -7.2711 -7.2711 -5.4643 -5.4643 -5.4010 -5.4010 -5.2965 -5.2965 -5.2330 -5.2330 2.0128 2.0128 2.3049 2.3049 2.4697 2.4697 2.7417 2.7417 2.8446 2.8446 3.1698 3.1698 4.8428 4.8428 4.9101 4.9101 10.4010 10.4010 10.6137 10.6137 10.6739 10.6739 11.1018 11.1018 k = 0.3137 0.3137 0.3060 ( 4980 PWs) bands (ev): -20.6656 -20.6656 -20.6571 -20.6571 -9.1403 -9.1403 -9.0255 -9.0255 -7.3349 -7.3349 -7.2604 -7.2604 -5.4581 -5.4581 -5.3860 -5.3860 -5.2941 -5.2941 -5.2231 -5.2231 2.0184 2.0184 2.3149 2.3149 2.4398 2.4398 2.7399 2.7399 2.8408 2.8408 3.1700 3.1700 4.8510 4.8510 4.9212 4.9212 10.3752 10.3752 10.6327 10.6327 10.7039 10.7039 10.9808 10.9808 k = 0.3039 0.3039 0.3060 ( 4996 PWs) bands (ev): -20.6671 -20.6671 -20.6578 -20.6578 -9.1501 -9.1501 -9.0248 -9.0248 -7.3319 -7.3319 -7.2498 -7.2498 -5.4526 -5.4526 -5.3711 -5.3711 -5.2915 -5.2915 -5.2128 -5.2128 2.0269 2.0269 2.3254 2.3254 2.4073 2.4073 2.7361 2.7361 2.8409 2.8409 3.1703 3.1703 4.8592 4.8592 4.9324 4.9324 10.3474 10.3474 10.6542 10.6542 10.7321 10.7321 10.8585 10.8585 k = 0.2941 0.2941 0.3060 ( 4986 PWs) bands (ev): -20.6686 -20.6686 -20.6586 -20.6586 -9.1595 -9.1595 -9.0236 -9.0236 -7.3292 -7.3292 -7.2395 -7.2395 -5.4477 -5.4477 -5.3566 -5.3566 -5.2889 -5.2889 -5.2021 -5.2021 2.0382 2.0382 2.3359 2.3359 2.3737 2.3737 2.7307 2.7307 2.8440 2.8440 3.1708 3.1708 4.8673 4.8673 4.9438 4.9438 10.3190 10.3190 10.6748 10.6748 10.7045 10.7045 10.7917 10.7917 k = 0.2843 0.2843 0.3060 ( 4978 PWs) bands (ev): -20.6702 -20.6702 -20.6593 -20.6593 -9.1686 -9.1686 -9.0218 -9.0218 -7.3270 -7.3270 -7.2294 -7.2294 -5.4434 -5.4434 -5.3425 -5.3425 -5.2862 -5.2862 -5.1911 -5.1911 2.0521 2.0521 2.3352 2.3352 2.3510 2.3510 2.7240 2.7240 2.8494 2.8494 3.1716 3.1716 4.8751 4.8751 4.9551 4.9551 10.2907 10.2907 10.5867 10.5867 10.6915 10.6915 10.8035 10.8035 k = 0.2745 0.2745 0.3060 ( 4986 PWs) bands (ev): -20.6718 -20.6718 -20.6600 -20.6600 -9.1771 -9.1771 -9.0193 -9.0193 -7.3251 -7.3251 -7.2197 -7.2197 -5.4396 -5.4396 -5.3289 -5.3289 -5.2834 -5.2834 -5.1801 -5.1801 2.0685 2.0685 2.3028 2.3028 2.3608 2.3608 2.7164 2.7164 2.8563 2.8563 3.1725 3.1725 4.8825 4.8825 4.9663 4.9663 10.2624 10.2624 10.4628 10.4628 10.6969 10.6969 10.7441 10.7441 k = 0.2647 0.2647 0.3060 ( 4980 PWs) bands (ev): -20.6734 -20.6734 -20.6608 -20.6608 -9.1852 -9.1852 -9.0163 -9.0163 -7.3237 -7.3237 -7.2104 -7.2104 -5.4364 -5.4364 -5.3161 -5.3161 -5.2804 -5.2804 -5.1691 -5.1691 2.0870 2.0870 2.2696 2.2696 2.3727 2.3727 2.7083 2.7083 2.8641 2.8641 3.1737 3.1737 4.8894 4.8894 4.9773 4.9773 10.2313 10.2313 10.3434 10.3434 10.6568 10.6568 10.7078 10.7078 k = 0.2549 0.2549 0.3060 ( 4976 PWs) bands (ev): -20.6750 -20.6750 -20.6616 -20.6616 -9.1928 -9.1928 -9.0126 -9.0126 -7.3226 -7.3226 -7.2015 -7.2015 -5.4336 -5.4336 -5.3042 -5.3042 -5.2771 -5.2771 -5.1584 -5.1584 2.1072 2.1072 2.2380 2.2380 2.3852 2.3852 2.7004 2.7004 2.8725 2.8725 3.1752 3.1752 4.8957 4.8957 4.9878 4.9878 10.1770 10.1770 10.2502 10.2502 10.5888 10.5888 10.6882 10.6882 k = 0.2451 0.2451 0.3060 ( 4972 PWs) bands (ev): -20.6766 -20.6766 -20.6624 -20.6624 -9.1998 -9.1998 -9.0083 -9.0083 -7.3219 -7.3219 -7.1931 -7.1931 -5.4313 -5.4313 -5.2937 -5.2937 -5.2730 -5.2730 -5.1480 -5.1480 2.1282 2.1282 2.2087 2.2087 2.3981 2.3981 2.6931 2.6931 2.8809 2.8809 3.1769 3.1769 4.9013 4.9013 4.9979 4.9979 10.0739 10.0739 10.2095 10.2095 10.5228 10.5228 10.6552 10.6552 k = 0.2353 0.2353 0.3060 ( 4980 PWs) bands (ev): -20.6783 -20.6783 -20.6632 -20.6632 -9.2062 -9.2062 -9.0034 -9.0034 -7.3215 -7.3215 -7.1852 -7.1852 -5.4293 -5.4293 -5.2856 -5.2856 -5.2672 -5.2672 -5.1381 -5.1381 2.1473 2.1473 2.1844 2.1844 2.4112 2.4112 2.6872 2.6872 2.8889 2.8889 3.1790 3.1790 4.9062 4.9062 5.0073 5.0073 9.9587 9.9587 10.1851 10.1851 10.4611 10.4611 10.6085 10.6085 k = 0.2255 0.2255 0.3060 ( 4980 PWs) bands (ev): -20.6799 -20.6799 -20.6639 -20.6639 -9.2121 -9.2121 -8.9979 -8.9979 -7.3215 -7.3215 -7.1779 -7.1779 -5.4276 -5.4276 -5.2802 -5.2802 -5.2596 -5.2596 -5.1288 -5.1288 2.1472 2.1472 2.1819 2.1819 2.4246 2.4246 2.6835 2.6835 2.8964 2.8964 3.1813 3.1813 4.9103 4.9103 5.0161 5.0161 9.8435 9.8435 10.1651 10.1651 10.4044 10.4044 10.5512 10.5512 k = 0.2157 0.2157 0.3060 ( 4976 PWs) bands (ev): -20.6815 -20.6815 -20.6647 -20.6647 -9.2174 -9.2174 -8.9919 -8.9919 -7.3217 -7.3217 -7.1712 -7.1712 -5.4262 -5.4262 -5.2765 -5.2765 -5.2509 -5.2509 -5.1201 -5.1201 2.1289 2.1289 2.1996 2.1996 2.4383 2.4383 2.6829 2.6829 2.9030 2.9030 3.1840 3.1840 4.9135 4.9135 5.0242 5.0242 9.7305 9.7305 10.1475 10.1475 10.3529 10.3529 10.4867 10.4867 k = 0.2059 0.2059 0.3060 ( 4980 PWs) bands (ev): -20.6831 -20.6831 -20.6655 -20.6655 -9.2222 -9.2222 -8.9854 -8.9854 -7.3222 -7.3222 -7.1651 -7.1651 -5.4251 -5.4251 -5.2738 -5.2738 -5.2420 -5.2420 -5.1122 -5.1122 2.1109 2.1109 2.2180 2.2180 2.4520 2.4520 2.6862 2.6862 2.9084 2.9084 3.1870 3.1870 4.9157 4.9157 5.0315 5.0315 9.6204 9.6204 10.1317 10.1317 10.3067 10.3067 10.4183 10.4183 k = 0.1961 0.1961 0.3060 ( 4972 PWs) bands (ev): -20.6847 -20.6847 -20.6663 -20.6663 -9.2264 -9.2264 -8.9785 -8.9785 -7.3230 -7.3230 -7.1596 -7.1596 -5.4243 -5.4243 -5.2716 -5.2716 -5.2333 -5.2333 -5.1051 -5.1051 2.0957 2.0957 2.2340 2.2340 2.4659 2.4659 2.6945 2.6945 2.9124 2.9124 3.1903 3.1903 4.9171 4.9171 5.0382 5.0382 9.5134 9.5134 10.1170 10.1170 10.2657 10.2657 10.3491 10.3491 k = 0.1863 0.1863 0.3060 ( 4960 PWs) bands (ev): -20.6862 -20.6862 -20.6670 -20.6670 -9.2300 -9.2300 -8.9712 -8.9712 -7.3240 -7.3240 -7.1548 -7.1548 -5.4236 -5.4236 -5.2696 -5.2696 -5.2252 -5.2252 -5.0988 -5.0988 2.0838 2.0838 2.2464 2.2464 2.4799 2.4799 2.7083 2.7083 2.9149 2.9149 3.1940 3.1940 4.9174 4.9174 5.0441 5.0441 9.4100 9.4100 10.1021 10.1021 10.2282 10.2282 10.2834 10.2834 k = 0.1765 0.1765 0.3060 ( 4970 PWs) bands (ev): -20.6877 -20.6877 -20.6678 -20.6678 -9.2332 -9.2332 -8.9635 -8.9635 -7.3251 -7.3251 -7.1506 -7.1506 -5.4232 -5.4232 -5.2679 -5.2679 -5.2176 -5.2176 -5.0933 -5.0933 2.0752 2.0752 2.2547 2.2547 2.4938 2.4938 2.7277 2.7277 2.9156 2.9156 3.1979 3.1979 4.9168 4.9168 5.0493 5.0493 9.3104 9.3104 10.0836 10.0836 10.1887 10.1887 10.2316 10.2316 k = 0.1667 0.1667 0.3060 ( 4968 PWs) bands (ev): -20.6892 -20.6892 -20.6685 -20.6685 -9.2358 -9.2358 -8.9556 -8.9556 -7.3264 -7.3264 -7.1470 -7.1470 -5.4229 -5.4229 -5.2662 -5.2662 -5.2107 -5.2107 -5.0886 -5.0886 2.0701 2.0701 2.2589 2.2589 2.5076 2.5076 2.7526 2.7526 2.9144 2.9144 3.2022 3.2022 4.9152 4.9152 5.0539 5.0539 9.2147 9.2147 10.0532 10.0532 10.1484 10.1484 10.2018 10.2018 k = 0.1569 0.1569 0.3060 ( 4960 PWs) bands (ev): -20.6906 -20.6906 -20.6692 -20.6692 -9.2380 -9.2380 -8.9475 -8.9475 -7.3277 -7.3277 -7.1441 -7.1441 -5.4228 -5.4228 -5.2646 -5.2646 -5.2044 -5.2044 -5.0846 -5.0846 2.0685 2.0685 2.2595 2.2595 2.5211 2.5211 2.7822 2.7822 2.9113 2.9113 3.2069 3.2069 4.9127 4.9127 5.0579 5.0579 9.1233 9.1233 10.0040 10.0040 10.1233 10.1233 10.1856 10.1856 k = 0.1471 0.1471 0.3060 ( 4954 PWs) bands (ev): -20.6919 -20.6919 -20.6699 -20.6699 -9.2398 -9.2398 -8.9392 -8.9392 -7.3291 -7.3291 -7.1417 -7.1417 -5.4228 -5.4228 -5.2632 -5.2632 -5.1988 -5.1988 -5.0813 -5.0813 2.0702 2.0702 2.2571 2.2571 2.5343 2.5343 2.8152 2.8152 2.9066 2.9066 3.2118 3.2118 4.9093 4.9093 5.0614 5.0614 9.0362 9.0362 9.9436 9.9436 10.1115 10.1115 10.1777 10.1777 k = 0.1373 0.1373 0.3060 ( 4950 PWs) bands (ev): -20.6932 -20.6932 -20.6705 -20.6705 -9.2412 -9.2412 -8.9310 -8.9310 -7.3305 -7.3305 -7.1399 -7.1399 -5.4228 -5.4228 -5.2617 -5.2617 -5.1939 -5.1939 -5.0787 -5.0787 2.0752 2.0752 2.2523 2.2523 2.5470 2.5470 2.8494 2.8494 2.9013 2.9013 3.2170 3.2170 4.9052 4.9052 5.0645 5.0645 8.9538 8.9538 9.8801 9.8801 10.1071 10.1071 10.1762 10.1762 k = 0.1275 0.1275 0.3060 ( 4950 PWs) bands (ev): -20.6945 -20.6945 -20.6711 -20.6711 -9.2423 -9.2423 -8.9228 -8.9228 -7.3319 -7.3319 -7.1387 -7.1387 -5.4230 -5.4230 -5.2603 -5.2603 -5.1896 -5.1896 -5.0765 -5.0765 2.0833 2.0833 2.2459 2.2459 2.5591 2.5591 2.8734 2.8734 2.9058 2.9058 3.2225 3.2225 4.9005 4.9005 5.0671 5.0671 8.8761 8.8761 9.8172 9.8172 10.1080 10.1080 10.1800 10.1800 k = 0.1176 0.1176 0.3060 ( 4950 PWs) bands (ev): -20.6956 -20.6956 -20.6717 -20.6717 -9.2430 -9.2430 -8.9147 -8.9147 -7.3333 -7.3333 -7.1379 -7.1379 -5.4233 -5.4233 -5.2589 -5.2589 -5.1861 -5.1861 -5.0749 -5.0749 2.0944 2.0944 2.2384 2.2384 2.5705 2.5705 2.8699 2.8699 2.9367 2.9367 3.2284 3.2284 4.8952 4.8952 5.0693 5.0693 8.8033 8.8033 9.7563 9.7563 10.1134 10.1134 10.1884 10.1884 k = 0.1078 0.1078 0.3060 ( 4954 PWs) bands (ev): -20.6967 -20.6967 -20.6723 -20.6723 -9.2435 -9.2435 -8.9069 -8.9069 -7.3346 -7.3346 -7.1376 -7.1376 -5.4235 -5.4235 -5.2576 -5.2576 -5.1832 -5.1832 -5.0735 -5.0735 2.1081 2.1081 2.2304 2.2304 2.5811 2.5811 2.8576 2.8576 2.9741 2.9741 3.2346 3.2346 4.8894 4.8894 5.0713 5.0713 8.7357 8.7357 9.6983 9.6983 10.1232 10.1232 10.2006 10.2006 k = 0.0980 0.0980 0.3060 ( 4948 PWs) bands (ev): -20.6977 -20.6977 -20.6728 -20.6728 -9.2438 -9.2438 -8.8994 -8.8994 -7.3358 -7.3358 -7.1376 -7.1376 -5.4238 -5.4238 -5.2564 -5.2564 -5.1810 -5.1810 -5.0725 -5.0725 2.1242 2.1242 2.2223 2.2223 2.5907 2.5907 2.8425 2.8425 3.0115 3.0115 3.2411 3.2411 4.8835 4.8835 5.0731 5.0731 8.6733 8.6733 9.6437 9.6437 10.1371 10.1371 10.2163 10.2163 k = 0.0882 0.0882 0.3060 ( 4960 PWs) bands (ev): -20.6987 -20.6987 -20.6732 -20.6732 -9.2439 -9.2439 -8.8923 -8.8923 -7.3369 -7.3369 -7.1380 -7.1380 -5.4241 -5.4241 -5.2552 -5.2552 -5.1793 -5.1793 -5.0717 -5.0717 2.1421 2.1421 2.2146 2.2146 2.5991 2.5991 2.8258 2.8258 3.0472 3.0472 3.2482 3.2482 4.8774 4.8774 5.0745 5.0745 8.6164 8.6164 9.5930 9.5930 10.1546 10.1546 10.2350 10.2350 k = 0.0784 0.0784 0.3060 ( 4956 PWs) bands (ev): -20.6995 -20.6995 -20.6736 -20.6736 -9.2438 -9.2438 -8.8856 -8.8856 -7.3378 -7.3378 -7.1386 -7.1386 -5.4243 -5.4243 -5.2540 -5.2540 -5.1782 -5.1782 -5.0710 -5.0710 2.1609 2.1609 2.2081 2.2081 2.6060 2.6060 2.8080 2.8080 3.0802 3.0802 3.2557 3.2557 4.8714 4.8714 5.0759 5.0759 8.5650 8.5650 9.5466 9.5466 10.1752 10.1752 10.2563 10.2563 k = 0.0686 0.0686 0.3060 ( 4964 PWs) bands (ev): -20.7003 -20.7003 -20.6740 -20.6740 -9.2437 -9.2437 -8.8796 -8.8796 -7.3387 -7.3387 -7.1393 -7.1393 -5.4245 -5.4245 -5.2530 -5.2530 -5.1775 -5.1775 -5.0705 -5.0705 2.1775 2.1775 2.2055 2.2055 2.6111 2.6111 2.7900 2.7900 3.1097 3.1097 3.2640 3.2640 4.8657 4.8657 5.0770 5.0770 8.5194 8.5194 9.5047 9.5047 10.1981 10.1981 10.2795 10.2795 k = 0.0588 0.0588 0.3060 ( 4960 PWs) bands (ev): -20.7009 -20.7009 -20.6744 -20.6744 -9.2435 -9.2435 -8.8742 -8.8742 -7.3394 -7.3394 -7.1402 -7.1402 -5.4247 -5.4247 -5.2521 -5.2521 -5.1772 -5.1772 -5.0700 -5.0700 2.1833 2.1833 2.2151 2.2151 2.6141 2.6141 2.7726 2.7726 3.1349 3.1349 3.2729 3.2729 4.8603 4.8603 5.0780 5.0780 8.4795 8.4795 9.4678 9.4678 10.2225 10.2225 10.3040 10.3040 k = 0.0490 0.0490 0.3060 ( 4950 PWs) bands (ev): -20.7015 -20.7015 -20.6746 -20.6746 -9.2433 -9.2433 -8.8694 -8.8694 -7.3400 -7.3400 -7.1410 -7.1410 -5.4249 -5.4249 -5.2512 -5.2512 -5.1772 -5.1772 -5.0697 -5.0697 2.1808 2.1808 2.2339 2.2339 2.6146 2.6146 2.7567 2.7567 3.1554 3.1554 3.2822 3.2822 4.8555 4.8555 5.0789 5.0789 8.4456 8.4456 9.4360 9.4360 10.2472 10.2472 10.3287 10.3287 k = 0.0392 0.0392 0.3060 ( 4948 PWs) bands (ev): -20.7019 -20.7019 -20.6749 -20.6749 -9.2430 -9.2430 -8.8655 -8.8655 -7.3405 -7.3405 -7.1419 -7.1419 -5.4250 -5.4250 -5.2505 -5.2505 -5.1773 -5.1773 -5.0693 -5.0693 2.1770 2.1770 2.2539 2.2539 2.6123 2.6123 2.7434 2.7434 3.1713 3.1713 3.2916 3.2916 4.8514 4.8514 5.0795 5.0795 8.4178 8.4178 9.4097 9.4097 10.2707 10.2707 10.3525 10.3525 k = 0.0294 0.0294 0.3060 ( 4948 PWs) bands (ev): -20.7023 -20.7023 -20.6751 -20.6751 -9.2428 -9.2428 -8.8624 -8.8624 -7.3408 -7.3408 -7.1426 -7.1426 -5.4250 -5.4250 -5.2500 -5.2500 -5.1775 -5.1775 -5.0691 -5.0691 2.1736 2.1736 2.2723 2.2723 2.6079 2.6079 2.7334 2.7334 3.1828 3.1828 3.3001 3.3001 4.8480 4.8480 5.0801 5.0801 8.3960 8.3960 9.3889 9.3889 10.2916 10.2916 10.3738 10.3738 k = 0.0196 0.0196 0.3060 ( 4950 PWs) bands (ev): -20.7026 -20.7026 -20.6752 -20.6752 -9.2427 -9.2427 -8.8601 -8.8601 -7.3411 -7.3411 -7.1431 -7.1431 -5.4251 -5.4251 -5.2496 -5.2496 -5.1776 -5.1776 -5.0689 -5.0689 2.1710 2.1710 2.2872 2.2872 2.6026 2.6026 2.7268 2.7268 3.1906 3.1906 3.3070 3.3070 4.8456 4.8456 5.0805 5.0805 8.3804 8.3804 9.3740 9.3740 10.3081 10.3081 10.3909 10.3909 k = 0.0098 0.0098 0.3060 ( 4950 PWs) bands (ev): -20.7027 -20.7027 -20.6753 -20.6753 -9.2426 -9.2426 -8.8588 -8.8588 -7.3412 -7.3412 -7.1434 -7.1434 -5.4251 -5.4251 -5.2493 -5.2493 -5.1778 -5.1778 -5.0688 -5.0688 2.1694 2.1694 2.2971 2.2971 2.5982 2.5982 2.7230 2.7230 3.1950 3.1950 3.3114 3.3114 4.8441 4.8441 5.0807 5.0807 8.3711 8.3711 9.3650 9.3650 10.3188 10.3188 10.4020 10.4020 k = 0.0000 0.0000 0.3060 ( 4974 PWs) bands (ev): -20.7028 -20.7028 -20.6753 -20.6753 -9.2425 -9.2425 -8.8583 -8.8583 -7.3413 -7.3413 -7.1436 -7.1436 -5.4251 -5.4251 -5.2493 -5.2493 -5.1778 -5.1778 -5.0687 -5.0687 2.1689 2.1689 2.3005 2.3005 2.5966 2.5966 2.7219 2.7219 3.1964 3.1964 3.3129 3.3129 4.8435 4.8435 5.0808 5.0808 8.3679 8.3679 9.3620 9.3620 10.3224 10.3224 10.4059 10.4059 k = 0.0000 0.5000-0.0000 ( 4970 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1574 -9.1574 -9.1574 -9.1574 -7.2342 -7.2342 -7.2342 -7.2342 -5.3931 -5.3931 -5.3931 -5.3931 -5.0934 -5.0934 -5.0934 -5.0934 2.1134 2.1134 2.1134 2.1134 2.6318 2.6318 2.6318 2.6318 2.9490 2.9490 2.9490 2.9490 4.7963 4.7963 4.7963 4.7963 9.9267 9.9267 9.9267 9.9267 10.2822 10.2822 10.2822 10.2822 k = 0.0000 0.5000 0.0139 ( 4962 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1576 -9.1576 -9.1576 -9.1576 -7.2340 -7.2340 -7.2340 -7.2340 -5.3928 -5.3928 -5.3928 -5.3928 -5.0937 -5.0937 -5.0937 -5.0937 2.1125 2.1125 2.1125 2.1125 2.6317 2.6317 2.6317 2.6317 2.9486 2.9486 2.9486 2.9486 4.7974 4.7974 4.7974 4.7974 9.9282 9.9282 9.9282 9.9282 10.2843 10.2843 10.2843 10.2843 k = 0.0000 0.5000 0.0278 ( 4962 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1580 -9.1580 -9.1580 -9.1580 -7.2334 -7.2334 -7.2334 -7.2334 -5.3916 -5.3916 -5.3916 -5.3916 -5.0946 -5.0946 -5.0946 -5.0946 2.1095 2.1095 2.1095 2.1095 2.6315 2.6315 2.6315 2.6315 2.9475 2.9475 2.9475 2.9475 4.8004 4.8004 4.8004 4.8004 9.9324 9.9324 9.9324 9.9324 10.2904 10.2904 10.2904 10.2904 k = 0.0000 0.5000 0.0417 ( 4962 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1586 -9.1586 -9.1586 -9.1586 -7.2324 -7.2324 -7.2324 -7.2324 -5.3898 -5.3898 -5.3898 -5.3898 -5.0961 -5.0961 -5.0961 -5.0961 2.1048 2.1048 2.1048 2.1048 2.6311 2.6311 2.6311 2.6311 2.9456 2.9456 2.9456 2.9456 4.8054 4.8054 4.8054 4.8054 9.9392 9.9392 9.9392 9.9392 10.3005 10.3005 10.3005 10.3005 k = 0.0000 0.5000 0.0556 ( 4974 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1595 -9.1595 -9.1595 -9.1595 -7.2311 -7.2311 -7.2311 -7.2311 -5.3872 -5.3872 -5.3872 -5.3872 -5.0982 -5.0982 -5.0982 -5.0982 2.0982 2.0982 2.0982 2.0982 2.6305 2.6305 2.6305 2.6305 2.9431 2.9431 2.9431 2.9431 4.8122 4.8122 4.8122 4.8122 9.9482 9.9482 9.9482 9.9482 10.3146 10.3146 10.3146 10.3146 k = 0.0000 0.5000 0.0696 ( 4970 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1606 -9.1606 -9.1606 -9.1606 -7.2295 -7.2295 -7.2295 -7.2295 -5.3839 -5.3839 -5.3839 -5.3839 -5.1009 -5.1009 -5.1009 -5.1009 2.0901 2.0901 2.0901 2.0901 2.6299 2.6299 2.6299 2.6299 2.9399 2.9399 2.9399 2.9399 4.8208 4.8208 4.8208 4.8208 9.9587 9.9587 9.9587 9.9587 10.3327 10.3327 10.3327 10.3327 k = 0.0000 0.5000 0.0835 ( 4962 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1619 -9.1619 -9.1619 -9.1619 -7.2275 -7.2275 -7.2275 -7.2275 -5.3800 -5.3800 -5.3800 -5.3800 -5.1041 -5.1041 -5.1041 -5.1041 2.0805 2.0805 2.0805 2.0805 2.6291 2.6291 2.6291 2.6291 2.9362 2.9362 2.9362 2.9362 4.8308 4.8308 4.8308 4.8308 9.9701 9.9701 9.9701 9.9701 10.3544 10.3544 10.3544 10.3544 k = 0.0000 0.5000 0.0974 ( 4956 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1634 -9.1634 -9.1634 -9.1634 -7.2253 -7.2253 -7.2253 -7.2253 -5.3753 -5.3753 -5.3753 -5.3753 -5.1079 -5.1079 -5.1079 -5.1079 2.0697 2.0697 2.0697 2.0697 2.6282 2.6282 2.6282 2.6282 2.9321 2.9321 2.9321 2.9321 4.8421 4.8421 4.8421 4.8421 9.9818 9.9818 9.9818 9.9818 10.3799 10.3799 10.3799 10.3799 k = 0.0000 0.5000 0.1113 ( 4960 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1650 -9.1650 -9.1650 -9.1650 -7.2229 -7.2229 -7.2229 -7.2229 -5.3701 -5.3701 -5.3701 -5.3701 -5.1122 -5.1122 -5.1122 -5.1122 2.0580 2.0580 2.0580 2.0580 2.6273 2.6273 2.6273 2.6273 2.9276 2.9276 2.9276 2.9276 4.8544 4.8544 4.8544 4.8544 9.9932 9.9932 9.9932 9.9932 10.4088 10.4088 10.4088 10.4088 k = 0.0000 0.5000 0.1252 ( 4952 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1667 -9.1667 -9.1667 -9.1667 -7.2203 -7.2203 -7.2203 -7.2203 -5.3643 -5.3643 -5.3643 -5.3643 -5.1171 -5.1171 -5.1171 -5.1171 2.0455 2.0455 2.0455 2.0455 2.6262 2.6262 2.6262 2.6262 2.9228 2.9228 2.9228 2.9228 4.8675 4.8675 4.8675 4.8675 10.0037 10.0037 10.0037 10.0037 10.4411 10.4411 10.4411 10.4411 k = 0.0000 0.5000 0.1391 ( 4962 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1685 -9.1685 -9.1685 -9.1685 -7.2176 -7.2176 -7.2176 -7.2176 -5.3580 -5.3580 -5.3580 -5.3580 -5.1224 -5.1224 -5.1224 -5.1224 2.0325 2.0325 2.0325 2.0325 2.6252 2.6252 2.6252 2.6252 2.9178 2.9178 2.9178 2.9178 4.8811 4.8811 4.8811 4.8811 10.0130 10.0130 10.0130 10.0130 10.4764 10.4764 10.4764 10.4764 k = 0.0000 0.5000 0.1530 ( 4950 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1703 -9.1703 -9.1703 -9.1703 -7.2149 -7.2149 -7.2149 -7.2149 -5.3512 -5.3512 -5.3512 -5.3512 -5.1281 -5.1281 -5.1281 -5.1281 2.0194 2.0194 2.0194 2.0194 2.6241 2.6241 2.6241 2.6241 2.9128 2.9128 2.9128 2.9128 4.8950 4.8950 4.8950 4.8950 10.0207 10.0207 10.0207 10.0207 10.5145 10.5145 10.5145 10.5145 k = 0.0000 0.5000 0.1669 ( 4954 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1722 -9.1722 -9.1722 -9.1722 -7.2122 -7.2122 -7.2122 -7.2122 -5.3440 -5.3440 -5.3440 -5.3440 -5.1342 -5.1342 -5.1342 -5.1342 2.0064 2.0064 2.0064 2.0064 2.6230 2.6230 2.6230 2.6230 2.9079 2.9079 2.9079 2.9079 4.9087 4.9087 4.9087 4.9087 10.0269 10.0269 10.0269 10.0269 10.5550 10.5550 10.5550 10.5550 k = 0.0000 0.5000 0.1808 ( 4952 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1739 -9.1739 -9.1739 -9.1739 -7.2096 -7.2096 -7.2096 -7.2096 -5.3365 -5.3365 -5.3365 -5.3365 -5.1407 -5.1407 -5.1407 -5.1407 1.9937 1.9937 1.9937 1.9937 2.6220 2.6220 2.6220 2.6220 2.9031 2.9031 2.9031 2.9031 4.9222 4.9222 4.9222 4.9222 10.0315 10.0315 10.0315 10.0315 10.5976 10.5976 10.5976 10.5976 k = 0.0000 0.5000 0.1947 ( 4948 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1756 -9.1756 -9.1756 -9.1756 -7.2070 -7.2070 -7.2070 -7.2070 -5.3287 -5.3287 -5.3287 -5.3287 -5.1474 -5.1474 -5.1474 -5.1474 1.9816 1.9816 1.9816 1.9816 2.6210 2.6210 2.6210 2.6210 2.8985 2.8985 2.8985 2.8985 4.9350 4.9350 4.9350 4.9350 10.0347 10.0347 10.0347 10.0347 10.6415 10.6415 10.6415 10.6415 k = 0.0000 0.5000 0.2087 ( 4946 PWs) bands (ev): -20.6683 -20.6683 -20.6683 -20.6683 -9.1772 -9.1772 -9.1772 -9.1772 -7.2046 -7.2046 -7.2046 -7.2046 -5.3209 -5.3209 -5.3209 -5.3209 -5.1543 -5.1543 -5.1543 -5.1543 1.9703 1.9703 1.9703 1.9703 2.6201 2.6201 2.6201 2.6201 2.8943 2.8943 2.8943 2.8943 4.9470 4.9470 4.9470 4.9470 10.0367 10.0367 10.0367 10.0367 10.6860 10.6860 10.6860 10.6860 k = 0.0000 0.5000 0.2226 ( 4950 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1787 -9.1787 -9.1787 -9.1787 -7.2025 -7.2025 -7.2025 -7.2025 -5.3131 -5.3131 -5.3131 -5.3131 -5.1612 -5.1612 -5.1612 -5.1612 1.9601 1.9601 1.9601 1.9601 2.6192 2.6192 2.6192 2.6192 2.8904 2.8904 2.8904 2.8904 4.9579 4.9579 4.9579 4.9579 10.0378 10.0378 10.0378 10.0378 10.7303 10.7303 10.7303 10.7303 k = 0.0000 0.5000 0.2365 ( 4960 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1799 -9.1799 -9.1799 -9.1799 -7.2006 -7.2006 -7.2006 -7.2006 -5.3056 -5.3056 -5.3056 -5.3056 -5.1680 -5.1680 -5.1680 -5.1680 1.9511 1.9511 1.9511 1.9511 2.6185 2.6185 2.6185 2.6185 2.8870 2.8870 2.8870 2.8870 4.9675 4.9675 4.9675 4.9675 10.0382 10.0382 10.0382 10.0382 10.7729 10.7729 10.7729 10.7729 k = 0.0000 0.5000 0.2504 ( 4972 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1810 -9.1810 -9.1810 -9.1810 -7.1990 -7.1990 -7.1990 -7.1990 -5.2986 -5.2986 -5.2986 -5.2986 -5.1744 -5.1744 -5.1744 -5.1744 1.9435 1.9435 1.9435 1.9435 2.6178 2.6178 2.6178 2.6178 2.8842 2.8842 2.8842 2.8842 4.9756 4.9756 4.9756 4.9756 10.0382 10.0382 10.0382 10.0382 10.8125 10.8125 10.8125 10.8125 k = 0.0000 0.5000 0.2643 ( 4972 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1819 -9.1819 -9.1819 -9.1819 -7.1977 -7.1977 -7.1977 -7.1977 -5.2924 -5.2924 -5.2924 -5.2924 -5.1801 -5.1801 -5.1801 -5.1801 1.9374 1.9374 1.9374 1.9374 2.6173 2.6173 2.6173 2.6173 2.8819 2.8819 2.8819 2.8819 4.9821 4.9821 4.9821 4.9821 10.0379 10.0379 10.0379 10.0379 10.8469 10.8469 10.8469 10.8469 k = 0.0000 0.5000 0.2782 ( 4968 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1825 -9.1825 -9.1825 -9.1825 -7.1968 -7.1968 -7.1968 -7.1968 -5.2874 -5.2874 -5.2874 -5.2874 -5.1846 -5.1846 -5.1846 -5.1846 1.9330 1.9330 1.9330 1.9330 2.6170 2.6170 2.6170 2.6170 2.8803 2.8803 2.8803 2.8803 4.9868 4.9868 4.9868 4.9868 10.0376 10.0376 10.0376 10.0376 10.8740 10.8740 10.8740 10.8740 k = 0.0000 0.5000 0.2921 ( 4974 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1829 -9.1829 -9.1829 -9.1829 -7.1962 -7.1962 -7.1962 -7.1962 -5.2841 -5.2841 -5.2841 -5.2841 -5.1877 -5.1877 -5.1877 -5.1877 1.9303 1.9303 1.9303 1.9303 2.6167 2.6167 2.6167 2.6167 2.8793 2.8793 2.8793 2.8793 4.9897 4.9897 4.9897 4.9897 10.0374 10.0374 10.0374 10.0374 10.8914 10.8914 10.8914 10.8914 k = 0.0000 0.5000 0.3060 ( 4996 PWs) bands (ev): -20.6682 -20.6682 -20.6682 -20.6682 -9.1830 -9.1830 -9.1830 -9.1830 -7.1960 -7.1960 -7.1960 -7.1960 -5.2830 -5.2830 -5.2830 -5.2830 -5.1887 -5.1887 -5.1887 -5.1887 1.9294 1.9294 1.9294 1.9294 2.6167 2.6167 2.6167 2.6167 2.8789 2.8789 2.8789 2.8789 4.9906 4.9906 4.9906 4.9906 10.0373 10.0373 10.0373 10.0373 10.8975 10.8975 10.8975 10.8975 k = 0.5000 0.5000-0.0000 ( 5008 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9750 -8.9750 -8.9750 -8.9750 -7.4197 -7.4197 -7.4197 -7.4197 -5.5948 -5.5948 -5.5948 -5.5948 -5.3290 -5.3290 -5.3290 -5.3290 2.2015 2.2015 2.2015 2.2015 2.7719 2.7719 2.7719 2.7719 3.1629 3.1629 3.1629 3.1629 4.7837 4.7837 4.7837 4.7837 9.4203 9.4203 9.4203 9.4203 12.1303 12.1303 12.1303 12.1303 k = 0.5000 0.5000 0.0139 ( 5016 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9751 -8.9751 -8.9751 -8.9751 -7.4196 -7.4196 -7.4196 -7.4196 -5.5947 -5.5947 -5.5947 -5.5947 -5.3290 -5.3290 -5.3290 -5.3290 2.2016 2.2016 2.2016 2.2016 2.7708 2.7708 2.7708 2.7708 3.1629 3.1629 3.1629 3.1629 4.7837 4.7837 4.7837 4.7837 9.4245 9.4245 9.4245 9.4245 12.1059 12.1059 12.1059 12.1059 k = 0.5000 0.5000 0.0278 ( 5008 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9754 -8.9754 -8.9754 -8.9754 -7.4193 -7.4193 -7.4193 -7.4193 -5.5944 -5.5944 -5.5944 -5.5944 -5.3287 -5.3287 -5.3287 -5.3287 2.2018 2.2018 2.2018 2.2018 2.7673 2.7673 2.7673 2.7673 3.1630 3.1630 3.1630 3.1630 4.7840 4.7840 4.7840 4.7840 9.4368 9.4368 9.4368 9.4368 12.0545 12.0545 12.0545 12.0545 k = 0.5000 0.5000 0.0417 ( 5000 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9759 -8.9759 -8.9759 -8.9759 -7.4189 -7.4189 -7.4189 -7.4189 -5.5940 -5.5940 -5.5940 -5.5940 -5.3283 -5.3283 -5.3283 -5.3283 2.2021 2.2021 2.2021 2.2021 2.7615 2.7615 2.7615 2.7615 3.1631 3.1631 3.1631 3.1631 4.7843 4.7843 4.7843 4.7843 9.4571 9.4571 9.4571 9.4571 11.9947 11.9947 11.9947 11.9947 k = 0.5000 0.5000 0.0556 ( 4992 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9766 -8.9766 -8.9766 -8.9766 -7.4183 -7.4183 -7.4183 -7.4183 -5.5935 -5.5935 -5.5935 -5.5935 -5.3278 -5.3278 -5.3278 -5.3278 2.2025 2.2025 2.2025 2.2025 2.7537 2.7537 2.7537 2.7537 3.1633 3.1633 3.1633 3.1633 4.7848 4.7848 4.7848 4.7848 9.4852 9.4852 9.4852 9.4852 11.9321 11.9321 11.9321 11.9321 k = 0.5000 0.5000 0.0696 ( 5008 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9775 -8.9775 -8.9775 -8.9775 -7.4175 -7.4175 -7.4175 -7.4175 -5.5928 -5.5928 -5.5928 -5.5928 -5.3271 -5.3271 -5.3271 -5.3271 2.2031 2.2031 2.2031 2.2031 2.7438 2.7438 2.7438 2.7438 3.1636 3.1636 3.1636 3.1636 4.7854 4.7854 4.7854 4.7854 9.5206 9.5206 9.5206 9.5206 11.8685 11.8685 11.8685 11.8685 k = 0.5000 0.5000 0.0835 ( 4992 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9785 -8.9785 -8.9785 -8.9785 -7.4166 -7.4166 -7.4166 -7.4166 -5.5920 -5.5920 -5.5920 -5.5920 -5.3263 -5.3263 -5.3263 -5.3263 2.2038 2.2038 2.2038 2.2038 2.7323 2.7323 2.7323 2.7323 3.1639 3.1639 3.1639 3.1639 4.7862 4.7862 4.7862 4.7862 9.5628 9.5628 9.5628 9.5628 11.8051 11.8051 11.8051 11.8051 k = 0.5000 0.5000 0.0974 ( 5000 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9797 -8.9797 -8.9797 -8.9797 -7.4156 -7.4156 -7.4156 -7.4156 -5.5912 -5.5912 -5.5912 -5.5912 -5.3253 -5.3253 -5.3253 -5.3253 2.2045 2.2045 2.2045 2.2045 2.7192 2.7192 2.7192 2.7192 3.1644 3.1644 3.1644 3.1644 4.7870 4.7870 4.7870 4.7870 9.6113 9.6113 9.6113 9.6113 11.7427 11.7427 11.7427 11.7427 k = 0.5000 0.5000 0.1113 ( 5000 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9810 -8.9810 -8.9810 -8.9810 -7.4145 -7.4145 -7.4145 -7.4145 -5.5902 -5.5902 -5.5902 -5.5902 -5.3243 -5.3243 -5.3243 -5.3243 2.2053 2.2053 2.2053 2.2053 2.7049 2.7049 2.7049 2.7049 3.1649 3.1649 3.1649 3.1649 4.7879 4.7879 4.7879 4.7879 9.6653 9.6653 9.6653 9.6653 11.6817 11.6817 11.6817 11.6817 k = 0.5000 0.5000 0.1252 ( 5000 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9824 -8.9824 -8.9824 -8.9824 -7.4133 -7.4133 -7.4133 -7.4133 -5.5892 -5.5892 -5.5892 -5.5892 -5.3231 -5.3231 -5.3231 -5.3231 2.2062 2.2062 2.2062 2.2062 2.6897 2.6897 2.6897 2.6897 3.1655 3.1655 3.1655 3.1655 4.7889 4.7889 4.7889 4.7889 9.7240 9.7240 9.7240 9.7240 11.6228 11.6228 11.6228 11.6228 k = 0.5000 0.5000 0.1391 ( 5000 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9838 -8.9838 -8.9838 -8.9838 -7.4121 -7.4121 -7.4121 -7.4121 -5.5882 -5.5882 -5.5882 -5.5882 -5.3219 -5.3219 -5.3219 -5.3219 2.2071 2.2071 2.2071 2.2071 2.6739 2.6739 2.6739 2.6739 3.1662 3.1662 3.1662 3.1662 4.7899 4.7899 4.7899 4.7899 9.7865 9.7865 9.7865 9.7865 11.5664 11.5664 11.5664 11.5664 k = 0.5000 0.5000 0.1530 ( 5000 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9852 -8.9852 -8.9852 -8.9852 -7.4108 -7.4108 -7.4108 -7.4108 -5.5872 -5.5872 -5.5872 -5.5872 -5.3206 -5.3206 -5.3206 -5.3206 2.2080 2.2080 2.2080 2.2080 2.6579 2.6579 2.6579 2.6579 3.1670 3.1670 3.1670 3.1670 4.7910 4.7910 4.7910 4.7910 9.8518 9.8518 9.8518 9.8518 11.5130 11.5130 11.5130 11.5130 k = 0.5000 0.5000 0.1669 ( 5004 PWs) bands (ev): -20.6500 -20.6500 -20.6500 -20.6500 -8.9867 -8.9867 -8.9867 -8.9867 -7.4096 -7.4096 -7.4096 -7.4096 -5.5862 -5.5862 -5.5862 -5.5862 -5.3193 -5.3193 -5.3193 -5.3193 2.2089 2.2089 2.2089 2.2089 2.6419 2.6419 2.6419 2.6419 3.1678 3.1678 3.1678 3.1678 4.7921 4.7921 4.7921 4.7921 9.9186 9.9186 9.9186 9.9186 11.4629 11.4629 11.4629 11.4629 k = 0.5000 0.5000 0.1808 ( 5016 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9881 -8.9881 -8.9881 -8.9881 -7.4084 -7.4084 -7.4084 -7.4084 -5.5853 -5.5853 -5.5853 -5.5853 -5.3180 -5.3180 -5.3180 -5.3180 2.2098 2.2098 2.2098 2.2098 2.6263 2.6263 2.6263 2.6263 3.1686 3.1686 3.1686 3.1686 4.7932 4.7932 4.7932 4.7932 9.9859 9.9859 9.9859 9.9859 11.4164 11.4164 11.4164 11.4164 k = 0.5000 0.5000 0.1947 ( 5016 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9894 -8.9894 -8.9894 -8.9894 -7.4072 -7.4072 -7.4072 -7.4072 -5.5844 -5.5844 -5.5844 -5.5844 -5.3167 -5.3167 -5.3167 -5.3167 2.2107 2.2107 2.2107 2.2107 2.6114 2.6114 2.6114 2.6114 3.1695 3.1695 3.1695 3.1695 4.7942 4.7942 4.7942 4.7942 10.0521 10.0521 10.0521 10.0521 11.3740 11.3740 11.3740 11.3740 k = 0.5000 0.5000 0.2087 ( 5016 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9907 -8.9907 -8.9907 -8.9907 -7.4061 -7.4061 -7.4061 -7.4061 -5.5836 -5.5836 -5.5836 -5.5836 -5.3155 -5.3155 -5.3155 -5.3155 2.2115 2.2115 2.2115 2.2115 2.5975 2.5975 2.5975 2.5975 3.1703 3.1703 3.1703 3.1703 4.7952 4.7952 4.7952 4.7952 10.1159 10.1159 10.1159 10.1159 11.3359 11.3359 11.3359 11.3359 k = 0.5000 0.5000 0.2226 ( 5004 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9918 -8.9918 -8.9918 -8.9918 -7.4051 -7.4051 -7.4051 -7.4051 -5.5829 -5.5829 -5.5829 -5.5829 -5.3144 -5.3144 -5.3144 -5.3144 2.2123 2.2123 2.2123 2.2123 2.5849 2.5849 2.5849 2.5849 3.1710 3.1710 3.1710 3.1710 4.7962 4.7962 4.7962 4.7962 10.1758 10.1758 10.1758 10.1758 11.3024 11.3024 11.3024 11.3024 k = 0.5000 0.5000 0.2365 ( 4996 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9928 -8.9928 -8.9928 -8.9928 -7.4043 -7.4043 -7.4043 -7.4043 -5.5823 -5.5823 -5.5823 -5.5823 -5.3133 -5.3133 -5.3133 -5.3133 2.2130 2.2130 2.2130 2.2130 2.5738 2.5738 2.5738 2.5738 3.1717 3.1717 3.1717 3.1717 4.7970 4.7970 4.7970 4.7970 10.2300 10.2300 10.2300 10.2300 11.2736 11.2736 11.2736 11.2736 k = 0.5000 0.5000 0.2504 ( 4988 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9937 -8.9937 -8.9937 -8.9937 -7.4035 -7.4035 -7.4035 -7.4035 -5.5817 -5.5817 -5.5817 -5.5817 -5.3125 -5.3125 -5.3125 -5.3125 2.2135 2.2135 2.2135 2.2135 2.5645 2.5645 2.5645 2.5645 3.1723 3.1723 3.1723 3.1723 4.7977 4.7977 4.7977 4.7977 10.2771 10.2771 10.2771 10.2771 11.2499 11.2499 11.2499 11.2499 k = 0.5000 0.5000 0.2643 ( 4988 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9944 -8.9944 -8.9944 -8.9944 -7.4029 -7.4029 -7.4029 -7.4029 -5.5813 -5.5813 -5.5813 -5.5813 -5.3118 -5.3118 -5.3118 -5.3118 2.2140 2.2140 2.2140 2.2140 2.5570 2.5570 2.5570 2.5570 3.1728 3.1728 3.1728 3.1728 4.7983 4.7983 4.7983 4.7983 10.3157 10.3157 10.3157 10.3157 11.2313 11.2313 11.2313 11.2313 k = 0.5000 0.5000 0.2782 ( 4988 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9949 -8.9949 -8.9949 -8.9949 -7.4025 -7.4025 -7.4025 -7.4025 -5.5810 -5.5810 -5.5810 -5.5810 -5.3112 -5.3112 -5.3112 -5.3112 2.2143 2.2143 2.2143 2.2143 2.5515 2.5515 2.5515 2.5515 3.1731 3.1731 3.1731 3.1731 4.7987 4.7987 4.7987 4.7987 10.3442 10.3442 10.3442 10.3442 11.2179 11.2179 11.2179 11.2179 k = 0.5000 0.5000 0.2921 ( 4980 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9952 -8.9952 -8.9952 -8.9952 -7.4022 -7.4022 -7.4022 -7.4022 -5.5809 -5.5809 -5.5809 -5.5809 -5.3109 -5.3109 -5.3109 -5.3109 2.2145 2.2145 2.2145 2.2145 2.5482 2.5482 2.5482 2.5482 3.1733 3.1733 3.1733 3.1733 4.7990 4.7990 4.7990 4.7990 10.3618 10.3618 10.3618 10.3618 11.2098 11.2098 11.2098 11.2098 k = 0.5000 0.5000 0.3060 ( 4992 PWs) bands (ev): -20.6499 -20.6499 -20.6499 -20.6499 -8.9953 -8.9953 -8.9953 -8.9953 -7.4021 -7.4021 -7.4021 -7.4021 -5.5808 -5.5808 -5.5808 -5.5808 -5.3108 -5.3108 -5.3108 -5.3108 2.2146 2.2146 2.2146 2.2146 2.5471 2.5471 2.5471 2.5471 3.1734 3.1734 3.1734 3.1734 4.7990 4.7990 4.7990 4.7990 10.3677 10.3677 10.3677 10.3677 11.2071 11.2071 11.2071 11.2071 Writing output data file BaHCl.save init_run : 0.27s CPU 0.38s WALL ( 1 calls) electrons : 124.39s CPU 126.37s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 124.38s CPU 126.36s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 321 calls) cegterg : 115.76s CPU 117.31s WALL ( 498 calls) Called by sum_band: Called by *egterg: h_psi : 58.40s CPU 60.52s WALL ( 7710 calls) s_psi : 5.09s CPU 4.90s WALL ( 7710 calls) g_psi : 0.24s CPU 0.24s WALL ( 6891 calls) cdiaghg : 43.98s CPU 43.38s WALL ( 7212 calls) cegterg:over : 5.07s CPU 5.10s WALL ( 6891 calls) cegterg:upda : 4.56s CPU 4.84s WALL ( 6891 calls) cegterg:last : 2.10s CPU 2.22s WALL ( 1145 calls) cdiaghg:chol : 2.58s CPU 2.45s WALL ( 7212 calls) cdiaghg:inve : 1.35s CPU 1.44s WALL ( 7212 calls) cdiaghg:para : 2.32s CPU 2.54s WALL ( 14424 calls) Called by h_psi: h_psi:vloc : 48.00s CPU 50.09s WALL ( 7710 calls) h_psi:vnl : 10.17s CPU 10.21s WALL ( 7710 calls) add_vuspsi : 5.27s CPU 5.42s WALL ( 7710 calls) General routines calbec : 4.87s CPU 4.77s WALL ( 7710 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 45.47s CPU 47.38s WALL ( 651324 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.15s CPU 0.20s WALL ( 642 calls) Parallel routines fft_scatter : 19.28s CPU 19.94s WALL ( 651347 calls) PWSCF : 2m19.78s CPU 2m30.43s WALL This run was terminated on: 13:58:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=